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/ID_580-58e34acb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_580-58e34acb/inputs/seq.fa: 2 curr_seq: _AGAAAGCCUGUCCUUUGAAGC_ curr_seq: _GCUUCAAAGGACAGGCUUUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAAGCCUGUCCUUUGAAGC chainId: B, chainSeq: GCUUCAAAGGACAGGCUUUCU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_580-58e34acb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_580-58e34acb/inputs/seq.fa: 2 curr_seq: _AGAAAGCCUGUCCUUUGAAGC_ curr_seq: _GCUUCAAAGGACAGGCUUUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAAGCCUGUCCUUUGAAGC chainId: B, chainSeq: GCUUCAAAGGACAGGCUUUCU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_580-58e34acb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_580-58e34acb/inputs/seq.fa: 2 curr_seq: _AGAAAGCCUGUCCUUUGAAGC_ curr_seq: _GCUUCAAAGGACAGGCUUUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAAGCCUGUCCUUUGAAGC chainId: B, chainSeq: GCUUCAAAGGACAGGCUUUCU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_580-58e34acb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_580-58e34acb/inputs/seq.fa: 2 curr_seq: _AGAAAGCCUGUCCUUUGAAGC_ curr_seq: _GCUUCAAAGGACAGGCUUUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAAGCCUGUCCUUUGAAGC chainId: B, chainSeq: GCUUCAAAGGACAGGCUUUCU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_580-58e34acb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_580-58e34acb/inputs/seq.fa: 2 curr_seq: _AGAAAGCCUGUCCUUUGAAGC_ curr_seq: _GCUUCAAAGGACAGGCUUUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAAGCCUGUCCUUUGAAGC chainId: B, chainSeq: GCUUCAAAGGACAGGCUUUCU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_580-58e34acb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_580-58e34acb/inputs/seq.fa: 2 curr_seq: _AGAAAGCCUGUCCUUUGAAGC_ curr_seq: _GCUUCAAAGGACAGGCUUUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAAGCCUGUCCUUUGAAGC chainId: B, chainSeq: GCUUCAAAGGACAGGCUUUCU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_580-58e34acb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_580-58e34acb/inputs/seq.fa: 2 curr_seq: _AGAAAGCCUGUCCUUUGAAGC_ curr_seq: _GCUUCAAAGGACAGGCUUUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAAGCCUGUCCUUUGAAGC chainId: B, chainSeq: GCUUCAAAGGACAGGCUUUCU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_580-58e34acb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_580-58e34acb/inputs/seq.fa: 2 curr_seq: _AGAAAGCCUGUCCUUUGAAGC_ curr_seq: _GCUUCAAAGGACAGGCUUUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAAGCCUGUCCUUUGAAGC chainId: B, chainSeq: GCUUCAAAGGACAGGCUUUCU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_580-58e34acb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_580-58e34acb/inputs/seq.fa: 2 curr_seq: _AGAAAGCCUGUCCUUUGAAGC_ curr_seq: _GCUUCAAAGGACAGGCUUUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAAGCCUGUCCUUUGAAGC chainId: B, chainSeq: GCUUCAAAGGACAGGCUUUCU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/ID_580-58e34acb/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_580-58e34acb/inputs/seq.fa: 2 curr_seq: _AGAAAGCCUGUCCUUUGAAGC_ curr_seq: _GCUUCAAAGGACAGGCUUUCU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AGAAAGCCUGUCCUUUGAAGC chainId: B, chainSeq: GCUUCAAAGGACAGGCUUUCU 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 652.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096986 (E_RNA) where: Base-Base interactions energy: -4.373 where: short stacking energy: -4.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 652.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096986 (E_RNA) where: Base-Base interactions energy: -4.373 where: short stacking energy: -4.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 652.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096986 (E_RNA) where: Base-Base interactions energy: -4.373 where: short stacking energy: -4.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.547 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 652.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096986 (E_RNA) where: Base-Base interactions energy: -4.373 where: short stacking energy: -4.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.547 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 652.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096986 (E_RNA) where: Base-Base interactions energy: -4.373 where: short stacking energy: -4.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.547 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 652.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096986 (E_RNA) where: Base-Base interactions energy: -4.373 where: short stacking energy: -4.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.547 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 652.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096986 (E_RNA) where: Base-Base interactions energy: -4.373 where: short stacking energy: -4.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 652.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096986 (E_RNA) where: Base-Base interactions energy: -4.373 where: short stacking energy: -4.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 652.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096986 (E_RNA) where: Base-Base interactions energy: -4.373 where: short stacking energy: -4.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 652.115805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.115805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096986 (E_RNA) where: Base-Base interactions energy: -4.373 where: short stacking energy: -4.373 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 756.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -357.208824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.208824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.539458 (E_RNA) where: Base-Base interactions energy: -263.454 where: short stacking energy: -80.250 Base-Backbone interact. energy: -1.157 local terms energy: -101.928121 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 9.331 (S_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: -374.716440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.716440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.061818 (E_RNA) where: Base-Base interactions energy: -273.517 where: short stacking energy: -84.520 Base-Backbone interact. energy: -0.080 local terms energy: -106.464311 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -30.002 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -308.144539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.144539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.971618 (E_RNA) where: Base-Base interactions energy: -213.322 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.797 local terms energy: -111.833682 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -24.226 Dist. restrs. and SS energy: 16.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -329.020942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.020942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.385387 (E_RNA) where: Base-Base interactions energy: -232.927 where: short stacking energy: -66.871 Base-Backbone interact. energy: -0.444 local terms energy: -101.121175 where: bonds (distance) C4'-P energy: -33.857 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -17.734 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -397.890021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.890021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.783962 (E_RNA) where: Base-Base interactions energy: -292.293 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.037 local terms energy: -109.854495 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -312.490496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.490496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.611966 (E_RNA) where: Base-Base interactions energy: -232.238 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.207 local terms energy: -91.469623 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: 5.370 tors. eta vs tors. theta energy: -18.834 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -263.304500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.304500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.403772 (E_RNA) where: Base-Base interactions energy: -186.985 where: short stacking energy: -63.702 Base-Backbone interact. energy: 0.270 local terms energy: -92.688676 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -13.639 Dist. restrs. and SS energy: 16.099 (S_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: -255.505477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.505477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.772837 (E_RNA) where: Base-Base interactions energy: -187.750 where: short stacking energy: -68.791 Base-Backbone interact. energy: -0.009 local terms energy: -84.013384 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -15.824 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -294.668938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.668938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.652108 (E_RNA) where: Base-Base interactions energy: -221.174 where: short stacking energy: -83.080 Base-Backbone interact. energy: 0.304 local terms energy: -91.247598 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 16.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -256.459817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.459817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.306479 (E_RNA) where: Base-Base interactions energy: -180.682 where: short stacking energy: -67.480 Base-Backbone interact. energy: -0.812 local terms energy: -96.812316 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 21.847 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -431.589335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.589335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.234751 (E_RNA) where: Base-Base interactions energy: -324.615 where: short stacking energy: -87.036 Base-Backbone interact. energy: -0.376 local terms energy: -113.243712 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 6.645 (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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -372.230432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.230432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.621815 (E_RNA) where: Base-Base interactions energy: -269.370 where: short stacking energy: -82.465 Base-Backbone interact. energy: -0.562 local terms energy: -110.725785 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -383.009683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.009683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.295342 (E_RNA) where: Base-Base interactions energy: -288.425 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.203 local terms energy: -108.667023 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -24.913 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: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -426.126411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.126411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.091100 (E_RNA) where: Base-Base interactions energy: -307.559 where: short stacking energy: -115.585 Base-Backbone interact. energy: -0.153 local terms energy: -131.814546 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 12.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -348.540212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.540212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.470246 (E_RNA) where: Base-Base interactions energy: -268.090 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.316 local terms energy: -86.064820 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 5.930 (S_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: -320.906626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.906626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.339651 (E_RNA) where: Base-Base interactions energy: -219.929 where: short stacking energy: -81.326 Base-Backbone interact. energy: -0.399 local terms energy: -113.392592 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 12.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -331.291522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.291522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.678762 (E_RNA) where: Base-Base interactions energy: -248.911 where: short stacking energy: -89.548 Base-Backbone interact. energy: 0.190 local terms energy: -98.957615 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 16.387 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -381.155213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.155213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.552571 (E_RNA) where: Base-Base interactions energy: -282.647 where: short stacking energy: -92.465 Base-Backbone interact. energy: -0.681 local terms energy: -106.392830 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -339.116899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.116899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.202980 (E_RNA) where: Base-Base interactions energy: -260.190 where: short stacking energy: -87.347 Base-Backbone interact. energy: -0.340 local terms energy: -88.672513 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 10.086 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -376.130993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.130993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.448835 (E_RNA) where: Base-Base interactions energy: -285.680 where: short stacking energy: -98.378 Base-Backbone interact. energy: -0.935 local terms energy: -102.833730 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 13.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -434.486863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.486863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.036343 (E_RNA) where: Base-Base interactions energy: -315.316 where: short stacking energy: -108.235 Base-Backbone interact. energy: -0.947 local terms energy: -126.092118 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -389.727155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.727155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.743506 (E_RNA) where: Base-Base interactions energy: -287.515 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.963 local terms energy: -114.998088 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 12.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -458.646409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.646409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.908787 (E_RNA) where: Base-Base interactions energy: -327.140 where: short stacking energy: -124.223 Base-Backbone interact. energy: -0.064 local terms energy: -138.725272 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 7.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -378.418722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.418722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.856644 (E_RNA) where: Base-Base interactions energy: -282.152 where: short stacking energy: -113.623 Base-Backbone interact. energy: -1.103 local terms energy: -113.026683 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 17.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -424.822120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.822120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.329247 (E_RNA) where: Base-Base interactions energy: -311.281 where: short stacking energy: -97.421 Base-Backbone interact. energy: -0.169 local terms energy: -117.312295 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -417.045237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.045237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.333861 (E_RNA) where: Base-Base interactions energy: -304.291 where: short stacking energy: -99.897 Base-Backbone interact. energy: -0.977 local terms energy: -124.812822 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.746 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -397.158509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.158509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.242670 (E_RNA) where: Base-Base interactions energy: -286.110 where: short stacking energy: -106.568 Base-Backbone interact. energy: -0.107 local terms energy: -118.623580 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 7.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -408.509655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.509655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.756690 (E_RNA) where: Base-Base interactions energy: -299.143 where: short stacking energy: -110.348 Base-Backbone interact. energy: -1.015 local terms energy: -115.599100 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -29.220 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -424.106918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.106918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.531298 (E_RNA) where: Base-Base interactions energy: -311.172 where: short stacking energy: -105.276 Base-Backbone interact. energy: -1.684 local terms energy: -118.674775 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -34.250 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -341.608062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.608062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.727990 (E_RNA) where: Base-Base interactions energy: -267.188 where: short stacking energy: -85.251 Base-Backbone interact. energy: -0.254 local terms energy: -82.297165 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 7.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -448.959028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.959028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.490885 (E_RNA) where: Base-Base interactions energy: -333.580 where: short stacking energy: -112.331 Base-Backbone interact. energy: -0.052 local terms energy: -120.858758 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -480.524350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.524350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.804858 (E_RNA) where: Base-Base interactions energy: -350.881 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.038 local terms energy: -138.582019 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -424.588867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.588867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.579323 (E_RNA) where: Base-Base interactions energy: -308.093 where: short stacking energy: -102.336 Base-Backbone interact. energy: -0.886 local terms energy: -122.601060 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 6.990 (S_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: -428.852350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.852350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.067745 (E_RNA) where: Base-Base interactions energy: -305.316 where: short stacking energy: -116.298 Base-Backbone interact. energy: -0.311 local terms energy: -136.203313 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 11.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -369.146638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.146638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.016285 (E_RNA) where: Base-Base interactions energy: -284.751 where: short stacking energy: -89.198 Base-Backbone interact. energy: -0.102 local terms energy: -97.163050 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 12.870 (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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -409.489127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.489127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.657503 (E_RNA) where: Base-Base interactions energy: -298.448 where: short stacking energy: -112.359 Base-Backbone interact. energy: -0.600 local terms energy: -123.566148 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 12.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -413.782415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.782415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.908042 (E_RNA) where: Base-Base interactions energy: -303.130 where: short stacking energy: -113.447 Base-Backbone interact. energy: -0.350 local terms energy: -116.428876 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 6.126 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -441.671058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.671058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.860902 (E_RNA) where: Base-Base interactions energy: -334.160 where: short stacking energy: -120.540 Base-Backbone interact. energy: 0.099 local terms energy: -114.800242 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -31.413 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -400.367494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.367494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.567463 (E_RNA) where: Base-Base interactions energy: -295.196 where: short stacking energy: -107.627 Base-Backbone interact. energy: -1.012 local terms energy: -111.359278 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -341.964684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.964684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.739512 (E_RNA) where: Base-Base interactions energy: -265.175 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.843 local terms energy: -97.721643 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -12.090 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -25.850 Dist. restrs. and SS energy: 21.775 (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: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -491.328661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.328661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.005618 (E_RNA) where: Base-Base interactions energy: -355.800 where: short stacking energy: -121.312 Base-Backbone interact. energy: -0.065 local terms energy: -141.140655 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 5.677 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -463.561621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.561621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.288980 (E_RNA) where: Base-Base interactions energy: -352.056 where: short stacking energy: -114.636 Base-Backbone interact. energy: -0.195 local terms energy: -119.155115 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -29.387 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -443.358167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.358167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.214479 (E_RNA) where: Base-Base interactions energy: -329.689 where: short stacking energy: -110.403 Base-Backbone interact. energy: -0.516 local terms energy: -118.075976 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -423.454374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.454374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.336623 (E_RNA) where: Base-Base interactions energy: -316.405 where: short stacking energy: -110.804 Base-Backbone interact. energy: -0.112 local terms energy: -113.819932 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -26.702 Dist. restrs. and SS energy: 6.882 (S_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: 6 Temperature: 1.100000 Total energy: -428.817944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.817944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.065456 (E_RNA) where: Base-Base interactions energy: -325.612 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.978 local terms energy: -115.565617 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 12.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -364.597592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.597592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.498066 (E_RNA) where: Base-Base interactions energy: -276.024 where: short stacking energy: -87.594 Base-Backbone interact. energy: 0.376 local terms energy: -96.849921 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -21.354 Dist. restrs. and SS energy: 7.900 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -448.302534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.302534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.703767 (E_RNA) where: Base-Base interactions energy: -329.309 where: short stacking energy: -112.501 Base-Backbone interact. energy: 1.498 local terms energy: -122.893133 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 2.401 (S_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: -431.613071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.613071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.977053 (E_RNA) where: Base-Base interactions energy: -321.294 where: short stacking energy: -128.801 Base-Backbone interact. energy: -0.035 local terms energy: -119.647642 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 9.364 (S_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: 6 Temperature: 1.300000 Total energy: -371.724145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.724145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.837689 (E_RNA) where: Base-Base interactions energy: -276.928 where: short stacking energy: -101.525 Base-Backbone interact. energy: -0.422 local terms energy: -106.487902 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -31.188 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -377.495828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.495828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.082171 (E_RNA) where: Base-Base interactions energy: -286.374 where: short stacking energy: -109.830 Base-Backbone interact. energy: -0.475 local terms energy: -102.233404 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 11.586 (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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -486.969992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.969992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.259051 (E_RNA) where: Base-Base interactions energy: -361.014 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.592 local terms energy: -131.652605 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -18.972 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 6.289 (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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -474.732220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.732220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.423063 (E_RNA) where: Base-Base interactions energy: -350.322 where: short stacking energy: -120.942 Base-Backbone interact. energy: -0.367 local terms energy: -131.733898 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 7.691 (S_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: 7 Temperature: 1.000000 Total energy: -436.317525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.317525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.643556 (E_RNA) where: Base-Base interactions energy: -327.756 where: short stacking energy: -114.861 Base-Backbone interact. energy: 1.069 local terms energy: -112.956486 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -27.484 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -439.972840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.972840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.067123 (E_RNA) where: Base-Base interactions energy: -324.224 where: short stacking energy: -102.260 Base-Backbone interact. energy: -0.434 local terms energy: -126.449975 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 10.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -414.604203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.604203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.264597 (E_RNA) where: Base-Base interactions energy: -297.756 where: short stacking energy: -107.515 Base-Backbone interact. energy: -0.060 local terms energy: -121.802658 where: bonds (distance) C4'-P energy: -34.431 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -463.582724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.582724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.589183 (E_RNA) where: Base-Base interactions energy: -344.243 where: short stacking energy: -120.327 Base-Backbone interact. energy: 0.361 local terms energy: -122.707321 where: bonds (distance) C4'-P energy: -15.587 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 3.006 (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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -362.873962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.873962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.746879 (E_RNA) where: Base-Base interactions energy: -262.830 where: short stacking energy: -96.975 Base-Backbone interact. energy: 1.451 local terms energy: -113.367013 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 11.873 (S_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: 7 Temperature: 1.250000 Total energy: -423.653738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.653738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.988426 (E_RNA) where: Base-Base interactions energy: -306.468 where: short stacking energy: -116.363 Base-Backbone interact. energy: 1.329 local terms energy: -130.059672 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 11.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -363.436788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.436788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.441508 (E_RNA) where: Base-Base interactions energy: -265.412 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.734 local terms energy: -110.294644 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 13.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -370.468347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.468347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.237140 (E_RNA) where: Base-Base interactions energy: -277.885 where: short stacking energy: -111.887 Base-Backbone interact. energy: 0.117 local terms energy: -110.468435 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -19.776 Dist. restrs. and SS energy: 17.769 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -493.593886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.593886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578624 (E_RNA) where: Base-Base interactions energy: -353.455 where: short stacking energy: -127.351 Base-Backbone interact. energy: -0.393 local terms energy: -147.731018 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 7.985 (S_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: -469.701523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.701523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.070937 (E_RNA) where: Base-Base interactions energy: -344.959 where: short stacking energy: -122.560 Base-Backbone interact. energy: -0.939 local terms energy: -133.173293 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 9.369 (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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -434.076254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.076254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.007200 (E_RNA) where: Base-Base interactions energy: -311.174 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.358 local terms energy: -131.474863 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -26.662 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: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -432.143945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.143945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.383858 (E_RNA) where: Base-Base interactions energy: -325.662 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.212 local terms energy: -119.669858 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 13.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -487.063072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.063072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.098290 (E_RNA) where: Base-Base interactions energy: -357.762 where: short stacking energy: -129.262 Base-Backbone interact. energy: 1.644 local terms energy: -135.980038 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 5.035 (S_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: 8 Temperature: 1.150000 Total energy: -419.050588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.050588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.843055 (E_RNA) where: Base-Base interactions energy: -317.404 where: short stacking energy: -119.979 Base-Backbone interact. energy: 0.142 local terms energy: -111.580875 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 9.792 (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: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -444.671413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.671413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.460076 (E_RNA) where: Base-Base interactions energy: -329.987 where: short stacking energy: -126.925 Base-Backbone interact. energy: -0.107 local terms energy: -121.366277 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 6.789 (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: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -351.321283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.321283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.376997 (E_RNA) where: Base-Base interactions energy: -264.786 where: short stacking energy: -97.419 Base-Backbone interact. energy: 5.590 local terms energy: -101.298008 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 9.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -409.431653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.431653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.910946 (E_RNA) where: Base-Base interactions energy: -315.417 where: short stacking energy: -115.645 Base-Backbone interact. energy: -0.124 local terms energy: -99.369628 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -374.802521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.802521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.661814 (E_RNA) where: Base-Base interactions energy: -286.705 where: short stacking energy: -108.094 Base-Backbone interact. energy: -0.185 local terms energy: -95.772072 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -9.681 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -27.651 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: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -493.041507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.041507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.524255 (E_RNA) where: Base-Base interactions energy: -363.335 where: short stacking energy: -133.120 Base-Backbone interact. energy: -0.115 local terms energy: -138.074180 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -33.209 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: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -477.565012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.565012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.263544 (E_RNA) where: Base-Base interactions energy: -348.984 where: short stacking energy: -119.953 Base-Backbone interact. energy: -0.773 local terms energy: -132.506324 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -30.407 Dist. restrs. and SS energy: 4.699 (S_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: 9 Temperature: 1.000000 Total energy: -444.124841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.124841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.334553 (E_RNA) where: Base-Base interactions energy: -338.431 where: short stacking energy: -113.982 Base-Backbone interact. energy: -0.484 local terms energy: -112.399541 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -494.826275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.826275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.537856 (E_RNA) where: Base-Base interactions energy: -376.529 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.420 local terms energy: -122.588399 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 4.712 (S_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: 9 Temperature: 1.100000 Total energy: -425.104467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.104467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.072849 (E_RNA) where: Base-Base interactions energy: -303.575 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.164 local terms energy: -125.334060 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 3.968 (S_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: 9 Temperature: 1.150000 Total energy: -428.790578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.790578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.177578 (E_RNA) where: Base-Base interactions energy: -306.186 where: short stacking energy: -116.560 Base-Backbone interact. energy: -0.531 local terms energy: -129.460280 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -31.658 Dist. restrs. and SS energy: 7.387 (S_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: 9 Temperature: 1.200000 Total energy: -434.988779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.988779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.228419 (E_RNA) where: Base-Base interactions energy: -314.289 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.160 local terms energy: -131.778871 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 11.240 (S_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: 9 Temperature: 1.250000 Total energy: -450.371587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.200446 (E_RNA) where: Base-Base interactions energy: -335.133 where: short stacking energy: -120.248 Base-Backbone interact. energy: 2.885 local terms energy: -120.951740 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -337.412427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.412427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.279091 (E_RNA) where: Base-Base interactions energy: -265.583 where: short stacking energy: -87.596 Base-Backbone interact. energy: -0.186 local terms energy: -82.510141 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -9.946 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -12.054 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -382.366612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.366612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.787477 (E_RNA) where: Base-Base interactions energy: -284.777 where: short stacking energy: -103.247 Base-Backbone interact. energy: 0.627 local terms energy: -104.988715 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -489.838600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.838600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.797074 (E_RNA) where: Base-Base interactions energy: -362.913 where: short stacking energy: -125.205 Base-Backbone interact. energy: 0.128 local terms energy: -132.853783 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -487.387102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.387102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.879500 (E_RNA) where: Base-Base interactions energy: -352.033 where: short stacking energy: -121.282 Base-Backbone interact. energy: -0.021 local terms energy: -142.825392 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -33.781 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -497.770216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.770216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.538574 (E_RNA) where: Base-Base interactions energy: -372.591 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.108 local terms energy: -129.839541 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 4.768 (S_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: 10 Temperature: 1.050000 Total energy: -444.126666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.126666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.091394 (E_RNA) where: Base-Base interactions energy: -323.814 where: short stacking energy: -111.692 Base-Backbone interact. energy: -0.400 local terms energy: -125.877521 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -18.478 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 5.965 (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: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -450.564024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.564024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.326597 (E_RNA) where: Base-Base interactions energy: -328.163 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.016 local terms energy: -127.147686 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -426.399780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.399780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.558968 (E_RNA) where: Base-Base interactions energy: -313.604 where: short stacking energy: -100.715 Base-Backbone interact. energy: -0.277 local terms energy: -117.678417 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 5.159 (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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -469.745339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.745339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.084521 (E_RNA) where: Base-Base interactions energy: -349.543 where: short stacking energy: -125.772 Base-Backbone interact. energy: -0.080 local terms energy: -122.462206 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 2.339 (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: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -434.500260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.500260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.994778 (E_RNA) where: Base-Base interactions energy: -307.256 where: short stacking energy: -112.204 Base-Backbone interact. energy: 0.841 local terms energy: -135.580414 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 7.495 (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: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -381.755968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.755968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.656310 (E_RNA) where: Base-Base interactions energy: -278.567 where: short stacking energy: -99.548 Base-Backbone interact. energy: -0.275 local terms energy: -112.814187 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 9.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -280.468999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.468999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.485001 (E_RNA) where: Base-Base interactions energy: -203.774 where: short stacking energy: -64.056 Base-Backbone interact. energy: -0.233 local terms energy: -95.478116 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 19.016 (S_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: 11 Temperature: 0.900000 Total energy: -488.183440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.183440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.857221 (E_RNA) where: Base-Base interactions energy: -355.232 where: short stacking energy: -124.207 Base-Backbone interact. energy: -0.461 local terms energy: -139.127119 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.964 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -514.654782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.654782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.626509 (E_RNA) where: Base-Base interactions energy: -388.277 where: short stacking energy: -150.641 Base-Backbone interact. energy: 0.175 local terms energy: -131.524364 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -31.248 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: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -465.191136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.191136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.057209 (E_RNA) where: Base-Base interactions energy: -332.541 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.002 local terms energy: -138.514423 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 5.866 (S_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: 11 Temperature: 1.050000 Total energy: -449.510030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.510030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.402271 (E_RNA) where: Base-Base interactions energy: -312.732 where: short stacking energy: -121.877 Base-Backbone interact. energy: -0.035 local terms energy: -144.636114 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 7.892 (S_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: 11 Temperature: 1.100000 Total energy: -459.091341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.091341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.467722 (E_RNA) where: Base-Base interactions energy: -340.738 where: short stacking energy: -118.999 Base-Backbone interact. energy: -0.186 local terms energy: -122.794902 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -494.189150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.189150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.542802 (E_RNA) where: Base-Base interactions energy: -363.050 where: short stacking energy: -130.208 Base-Backbone interact. energy: -0.249 local terms energy: -132.243720 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -417.243900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.243900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.423571 (E_RNA) where: Base-Base interactions energy: -316.603 where: short stacking energy: -125.370 Base-Backbone interact. energy: -0.398 local terms energy: -114.422882 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -30.507 Dist. restrs. and SS energy: 14.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -403.177502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.177502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.367293 (E_RNA) where: Base-Base interactions energy: -306.161 where: short stacking energy: -99.159 Base-Backbone interact. energy: -0.229 local terms energy: -105.977133 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -22.374 Dist. restrs. and SS energy: 9.190 (S_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: 11 Temperature: 1.300000 Total energy: -413.518485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.518485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.408762 (E_RNA) where: Base-Base interactions energy: -309.199 where: short stacking energy: -115.534 Base-Backbone interact. energy: -1.072 local terms energy: -110.138573 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -316.677701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.677701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.387257 (E_RNA) where: Base-Base interactions energy: -242.522 where: short stacking energy: -81.473 Base-Backbone interact. energy: -0.809 local terms energy: -89.056707 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 15.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -520.145489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.145489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.814368 (E_RNA) where: Base-Base interactions energy: -385.261 where: short stacking energy: -149.392 Base-Backbone interact. energy: 0.134 local terms energy: -142.686800 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -36.279 Dist. restrs. and SS energy: 7.669 (S_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: -508.368264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.368264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.998278 (E_RNA) where: Base-Base interactions energy: -370.543 where: short stacking energy: -137.135 Base-Backbone interact. energy: -0.769 local terms energy: -140.686803 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 3.630 (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: 12 Temperature: 1.000000 Total energy: -461.589800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.589800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.389684 (E_RNA) where: Base-Base interactions energy: -328.230 where: short stacking energy: -121.619 Base-Backbone interact. energy: 1.493 local terms energy: -139.652257 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -463.195019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.195019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.390356 (E_RNA) where: Base-Base interactions energy: -333.958 where: short stacking energy: -123.624 Base-Backbone interact. energy: -0.008 local terms energy: -135.424435 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -32.850 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: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -502.123442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.123442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.131488 (E_RNA) where: Base-Base interactions energy: -371.871 where: short stacking energy: -136.880 Base-Backbone interact. energy: 1.530 local terms energy: -137.790502 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 6.008 (S_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: -454.927700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.927700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.107683 (E_RNA) where: Base-Base interactions energy: -332.812 where: short stacking energy: -128.921 Base-Backbone interact. energy: -0.204 local terms energy: -128.091948 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 6.180 (S_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: 12 Temperature: 1.200000 Total energy: -422.324645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.324645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.184693 (E_RNA) where: Base-Base interactions energy: -312.760 where: short stacking energy: -109.473 Base-Backbone interact. energy: 0.350 local terms energy: -112.773851 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -423.139331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.139331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.025950 (E_RNA) where: Base-Base interactions energy: -309.518 where: short stacking energy: -114.101 Base-Backbone interact. energy: -0.565 local terms energy: -123.942702 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 10.887 (S_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: 12 Temperature: 1.300000 Total energy: -458.658522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.658522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.895632 (E_RNA) where: Base-Base interactions energy: -346.009 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.793 local terms energy: -118.520160 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -329.081516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.081516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.999420 (E_RNA) where: Base-Base interactions energy: -254.405 where: short stacking energy: -96.448 Base-Backbone interact. energy: -1.805 local terms energy: -92.789366 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 19.918 (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: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -538.497403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.497403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.772642 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -145.664 Base-Backbone interact. energy: -0.943 local terms energy: -147.761763 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 5.275 (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: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -516.777548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.007788 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -132.316 Base-Backbone interact. energy: 0.777 local terms energy: -137.134537 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -35.097 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: 3, replica: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -471.170399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.170399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.698757 (E_RNA) where: Base-Base interactions energy: -331.033 where: short stacking energy: -126.352 Base-Backbone interact. energy: -0.962 local terms energy: -145.703576 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 6.528 (S_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: 13 Temperature: 1.050000 Total energy: -505.348713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.348713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.367197 (E_RNA) where: Base-Base interactions energy: -377.851 where: short stacking energy: -144.934 Base-Backbone interact. energy: -0.240 local terms energy: -132.275396 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 5.018 (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: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -461.977422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.977422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.381307 (E_RNA) where: Base-Base interactions energy: -346.196 where: short stacking energy: -125.739 Base-Backbone interact. energy: -0.005 local terms energy: -120.180334 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 4.404 (S_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: -446.378965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.378965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.004144 (E_RNA) where: Base-Base interactions energy: -326.526 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.556 local terms energy: -126.922130 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 7.625 (S_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: 13 Temperature: 1.200000 Total energy: -414.945225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.945225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.810282 (E_RNA) where: Base-Base interactions energy: -302.361 where: short stacking energy: -104.730 Base-Backbone interact. energy: 3.717 local terms energy: -121.165832 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -27.041 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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -481.338972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.338972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.646132 (E_RNA) where: Base-Base interactions energy: -353.281 where: short stacking energy: -123.553 Base-Backbone interact. energy: -0.115 local terms energy: -131.446365 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -427.478652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.478652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.034776 (E_RNA) where: Base-Base interactions energy: -314.415 where: short stacking energy: -116.671 Base-Backbone interact. energy: -0.189 local terms energy: -120.430662 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 7.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -323.415555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.415555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.651642 (E_RNA) where: Base-Base interactions energy: -239.052 where: short stacking energy: -95.577 Base-Backbone interact. energy: -1.810 local terms energy: -103.789423 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 21.236 (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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -525.197517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.197517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.288969 (E_RNA) where: Base-Base interactions energy: -385.969 where: short stacking energy: -137.284 Base-Backbone interact. energy: -0.110 local terms energy: -143.210335 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 4.091 (S_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: -510.259851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.259851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.212711 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -132.967 Base-Backbone interact. energy: 0.049 local terms energy: -145.761841 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -38.757 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: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -516.462855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.462855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.283060 (E_RNA) where: Base-Base interactions energy: -381.229 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.484 local terms energy: -140.569566 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 5.820 (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: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -475.139004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.139004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.105248 (E_RNA) where: Base-Base interactions energy: -347.885 where: short stacking energy: -132.666 Base-Backbone interact. energy: 0.216 local terms energy: -133.436316 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 5.966 (S_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: 14 Temperature: 1.100000 Total energy: -458.725249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.725249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.411766 (E_RNA) where: Base-Base interactions energy: -339.473 where: short stacking energy: -117.296 Base-Backbone interact. energy: 0.395 local terms energy: -132.961532 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.627 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -457.316368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.316368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.561524 (E_RNA) where: Base-Base interactions energy: -344.219 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.249 local terms energy: -115.093786 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 2.245 (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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -517.125742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.125742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.533209 (E_RNA) where: Base-Base interactions energy: -384.325 where: short stacking energy: -138.624 Base-Backbone interact. energy: -0.004 local terms energy: -133.343104 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -404.058761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.058761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.587787 (E_RNA) where: Base-Base interactions energy: -304.226 where: short stacking energy: -112.988 Base-Backbone interact. energy: 0.317 local terms energy: -108.679254 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -24.819 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: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -505.652065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.652065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.362492 (E_RNA) where: Base-Base interactions energy: -383.124 where: short stacking energy: -142.724 Base-Backbone interact. energy: -0.203 local terms energy: -123.035332 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -336.415226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.415226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.531478 (E_RNA) where: Base-Base interactions energy: -250.564 where: short stacking energy: -89.963 Base-Backbone interact. energy: -2.126 local terms energy: -93.841178 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -19.628 Dist. restrs. and SS energy: 10.116 (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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -522.005407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.005407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.438115 (E_RNA) where: Base-Base interactions energy: -381.241 where: short stacking energy: -144.912 Base-Backbone interact. energy: -0.345 local terms energy: -147.851709 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -34.570 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: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -545.662339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.662339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.191378 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -157.297 Base-Backbone interact. energy: -1.238 local terms energy: -142.615404 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 4.529 (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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -493.966338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.966338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.591105 (E_RNA) where: Base-Base interactions energy: -373.014 where: short stacking energy: -129.681 Base-Backbone interact. energy: -0.097 local terms energy: -124.480176 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -31.724 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: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -486.773626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.773626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.424328 (E_RNA) where: Base-Base interactions energy: -353.915 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.006 local terms energy: -141.574574 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -38.883 Dist. restrs. and SS energy: 8.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -455.736018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.736018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.095038 (E_RNA) where: Base-Base interactions energy: -333.440 where: short stacking energy: -118.396 Base-Backbone interact. energy: -0.413 local terms energy: -127.242171 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -560.760143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.760143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.252265 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.081 local terms energy: -145.487657 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.492 (S_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: 15 Temperature: 1.200000 Total energy: -468.780293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.780293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.526830 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -131.928 Base-Backbone interact. energy: -1.213 local terms energy: -112.457824 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -552.802919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.802919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335819 (E_RNA) where: Base-Base interactions energy: -406.868 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.031 local terms energy: -146.436903 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -414.449589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.449589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.919059 (E_RNA) where: Base-Base interactions energy: -301.469 where: short stacking energy: -115.524 Base-Backbone interact. energy: -1.229 local terms energy: -118.221126 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -25.128 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: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -347.340806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.340806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.847394 (E_RNA) where: Base-Base interactions energy: -266.458 where: short stacking energy: -108.113 Base-Backbone interact. energy: -0.750 local terms energy: -101.375738 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 19.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -551.782589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.782589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.982741 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -144.396 Base-Backbone interact. energy: -0.454 local terms energy: -159.404522 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -519.933879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.933879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.924219 (E_RNA) where: Base-Base interactions energy: -382.491 where: short stacking energy: -134.257 Base-Backbone interact. energy: -0.303 local terms energy: -138.131127 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.990 (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: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -502.149537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.149537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.964379 (E_RNA) where: Base-Base interactions energy: -361.223 where: short stacking energy: -135.030 Base-Backbone interact. energy: -0.157 local terms energy: -145.584845 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -35.414 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: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -496.279302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.279302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.777506 (E_RNA) where: Base-Base interactions energy: -369.148 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.286 local terms energy: -132.343720 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 5.498 (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: 16 Temperature: 1.100000 Total energy: -557.762499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.762499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.455132 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.065 local terms energy: -146.942873 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.693 (S_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: 16 Temperature: 1.150000 Total energy: -457.562430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.562430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.113689 (E_RNA) where: Base-Base interactions energy: -337.463 where: short stacking energy: -116.498 Base-Backbone interact. energy: -0.450 local terms energy: -124.200721 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 4.551 (S_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: 16 Temperature: 1.200000 Total energy: -536.580144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.580144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.243739 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -146.157 Base-Backbone interact. energy: -0.042 local terms energy: -144.378352 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.664 (S_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: -478.726049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.132392 (E_RNA) where: Base-Base interactions energy: -368.552 where: short stacking energy: -130.149 Base-Backbone interact. energy: 0.021 local terms energy: -114.683358 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -389.754314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.754314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.277435 (E_RNA) where: Base-Base interactions energy: -285.506 where: short stacking energy: -105.650 Base-Backbone interact. energy: 0.174 local terms energy: -115.945757 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -27.924 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -404.466825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.466825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.495982 (E_RNA) where: Base-Base interactions energy: -298.942 where: short stacking energy: -98.196 Base-Backbone interact. energy: 0.262 local terms energy: -111.547911 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -545.088177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.088177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.528131 (E_RNA) where: Base-Base interactions energy: -402.270 where: short stacking energy: -150.722 Base-Backbone interact. energy: -1.528 local terms energy: -145.730582 where: bonds (distance) C4'-P energy: -28.133 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -39.369 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: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -526.006678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.006678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.612202 (E_RNA) where: Base-Base interactions energy: -379.299 where: short stacking energy: -133.012 Base-Backbone interact. energy: 0.027 local terms energy: -148.339300 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -502.212235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.212235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.070769 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -141.688 Base-Backbone interact. energy: -0.091 local terms energy: -143.807779 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -40.875 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: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -567.357135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.720580 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.001 local terms energy: -154.444849 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.777 Dist. restrs. and SS energy: 0.363 (S_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: 17 Temperature: 1.100000 Total energy: -492.466177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.466177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.086994 (E_RNA) where: Base-Base interactions energy: -366.539 where: short stacking energy: -133.741 Base-Backbone interact. energy: -0.574 local terms energy: -131.973765 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 6.621 (S_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: 17 Temperature: 1.150000 Total energy: -536.749817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.749817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.128320 (E_RNA) where: Base-Base interactions energy: -400.111 where: short stacking energy: -146.898 Base-Backbone interact. energy: -0.211 local terms energy: -136.806499 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.379 (S_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: 17 Temperature: 1.200000 Total energy: -429.023725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.023725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.678311 (E_RNA) where: Base-Base interactions energy: -315.625 where: short stacking energy: -125.725 Base-Backbone interact. energy: 0.594 local terms energy: -126.054433 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 11.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -493.048903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.134221 (E_RNA) where: Base-Base interactions energy: -357.990 where: short stacking energy: -131.464 Base-Backbone interact. energy: -0.706 local terms energy: -138.438425 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -42.192 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: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -449.970412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.970412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.073664 (E_RNA) where: Base-Base interactions energy: -335.689 where: short stacking energy: -121.601 Base-Backbone interact. energy: -0.535 local terms energy: -115.850018 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -30.148 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: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -396.564433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.564433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.408913 (E_RNA) where: Base-Base interactions energy: -297.886 where: short stacking energy: -120.022 Base-Backbone interact. energy: 0.294 local terms energy: -110.816781 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 11.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -532.481733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.481733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.991920 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -140.559 Base-Backbone interact. energy: 1.022 local terms energy: -138.154033 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -35.332 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: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -537.410355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.410355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845726 (E_RNA) where: Base-Base interactions energy: -401.376 where: short stacking energy: -140.167 Base-Backbone interact. energy: 4.422 local terms energy: -145.891085 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 5.435 (S_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: 18 Temperature: 1.000000 Total energy: -577.779020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.779020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295518 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.003 local terms energy: -164.114569 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.516 (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: 18 Temperature: 1.050000 Total energy: -486.941237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.941237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.628033 (E_RNA) where: Base-Base interactions energy: -348.206 where: short stacking energy: -126.801 Base-Backbone interact. energy: -0.009 local terms energy: -143.412385 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -39.138 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: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -545.561671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.561671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.066886 (E_RNA) where: Base-Base interactions energy: -395.882 where: short stacking energy: -145.113 Base-Backbone interact. energy: -0.009 local terms energy: -150.175714 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 0.505 (S_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: 18 Temperature: 1.150000 Total energy: -486.995937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.995937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.528814 (E_RNA) where: Base-Base interactions energy: -367.252 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.170 local terms energy: -126.106365 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -34.380 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: 18 Temperature: 1.200000 Total energy: -525.338913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.338913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.717128 (E_RNA) where: Base-Base interactions energy: -393.591 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.062 local terms energy: -133.064617 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -41.370 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: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -436.874193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.874193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.752120 (E_RNA) where: Base-Base interactions energy: -323.454 where: short stacking energy: -122.990 Base-Backbone interact. energy: -0.820 local terms energy: -120.478848 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -32.717 Dist. restrs. and SS energy: 7.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -393.147283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.147283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.354828 (E_RNA) where: Base-Base interactions energy: -282.147 where: short stacking energy: -102.670 Base-Backbone interact. energy: -0.562 local terms energy: -118.645860 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -28.168 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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -435.596358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.596358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.013163 (E_RNA) where: Base-Base interactions energy: -325.231 where: short stacking energy: -122.265 Base-Backbone interact. energy: -0.832 local terms energy: -119.950067 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -34.403 Dist. restrs. and SS energy: 10.417 (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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -536.076148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.076148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.996126 (E_RNA) where: Base-Base interactions energy: -389.781 where: short stacking energy: -141.405 Base-Backbone interact. energy: -0.162 local terms energy: -148.053003 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 1.920 (S_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: 19 Temperature: 0.950000 Total energy: -592.571094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.571094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.973859 (E_RNA) where: Base-Base interactions energy: -438.221 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.014 local terms energy: -154.739101 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -535.093779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.093779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.283603 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -145.093 Base-Backbone interact. energy: -1.117 local terms energy: -140.488431 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -571.008865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.362004 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.411 local terms energy: -154.192497 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -43.316 Dist. restrs. and SS energy: 0.353 (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: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -482.343983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.343983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.820560 (E_RNA) where: Base-Base interactions energy: -356.700 where: short stacking energy: -134.260 Base-Backbone interact. energy: -0.014 local terms energy: -131.106948 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -38.994 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: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -559.790442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.790442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539141 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.022 local terms energy: -146.773039 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 0.749 (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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -480.816648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.816648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.066630 (E_RNA) where: Base-Base interactions energy: -360.521 where: short stacking energy: -132.934 Base-Backbone interact. energy: -0.284 local terms energy: -126.261228 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -36.694 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: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -411.046701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.046701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.329994 (E_RNA) where: Base-Base interactions energy: -306.989 where: short stacking energy: -100.510 Base-Backbone interact. energy: -0.666 local terms energy: -111.675265 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 8.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -409.666018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.666018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.919433 (E_RNA) where: Base-Base interactions energy: -307.552 where: short stacking energy: -119.886 Base-Backbone interact. energy: 2.854 local terms energy: -113.221981 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 8.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -518.624616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.624616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.215329 (E_RNA) where: Base-Base interactions energy: -396.700 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.344 local terms energy: -124.935105 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -594.509951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.509951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.822480 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -165.304 Base-Backbone interact. energy: -0.073 local terms energy: -168.208733 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -527.548624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.548624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657036 (E_RNA) where: Base-Base interactions energy: -390.732 where: short stacking energy: -147.335 Base-Backbone interact. energy: -0.084 local terms energy: -137.841495 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 1.108 (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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -570.485217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.485217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.641128 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.054 local terms energy: -149.336304 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.156 (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: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -520.389058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.389058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.033008 (E_RNA) where: Base-Base interactions energy: -384.740 where: short stacking energy: -140.781 Base-Backbone interact. energy: 2.203 local terms energy: -143.496589 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -42.136 Dist. restrs. and SS energy: 5.644 (S_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: 20 Temperature: 1.100000 Total energy: -539.194823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.194823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.776218 (E_RNA) where: Base-Base interactions energy: -399.725 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.007 local terms energy: -140.044292 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.581 (S_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: -479.367838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.367838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.595095 (E_RNA) where: Base-Base interactions energy: -361.695 where: short stacking energy: -140.222 Base-Backbone interact. energy: -0.681 local terms energy: -121.218715 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -34.338 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: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -482.613936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.613936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.034589 (E_RNA) where: Base-Base interactions energy: -354.690 where: short stacking energy: -128.382 Base-Backbone interact. energy: -0.064 local terms energy: -130.280770 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -35.750 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: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -405.208964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.208964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.659949 (E_RNA) where: Base-Base interactions energy: -288.163 where: short stacking energy: -97.970 Base-Backbone interact. energy: 0.241 local terms energy: -121.738070 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -26.095 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: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -512.091616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.091616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.465363 (E_RNA) where: Base-Base interactions energy: -380.400 where: short stacking energy: -142.516 Base-Backbone interact. energy: -0.620 local terms energy: -132.932924 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -40.973 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -393.243292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.243292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.462411 (E_RNA) where: Base-Base interactions energy: -285.348 where: short stacking energy: -101.479 Base-Backbone interact. energy: -0.360 local terms energy: -113.753433 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -29.595 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: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -593.596985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.800062 (E_RNA) where: Base-Base interactions energy: -430.482 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.179 local terms energy: -163.138957 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: 0.203 (S_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: 21 Temperature: 0.950000 Total energy: -576.111917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.315697 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -161.142 Base-Backbone interact. energy: -0.105 local terms energy: -144.805138 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: 0.204 (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: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -525.174458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.174458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.490711 (E_RNA) where: Base-Base interactions energy: -381.315 where: short stacking energy: -141.833 Base-Backbone interact. energy: -0.312 local terms energy: -144.862962 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 1.316 (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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -562.638647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.638647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.184697 (E_RNA) where: Base-Base interactions energy: -422.253 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.000 local terms energy: -140.931103 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.546 (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: 21 Temperature: 1.100000 Total energy: -496.312548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.312548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.423525 (E_RNA) where: Base-Base interactions energy: -360.926 where: short stacking energy: -134.004 Base-Backbone interact. energy: -1.294 local terms energy: -140.203777 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -39.415 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: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -483.805610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.805610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.769451 (E_RNA) where: Base-Base interactions energy: -349.592 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.024 local terms energy: -139.153516 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -37.473 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -494.450340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.450340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.336023 (E_RNA) where: Base-Base interactions energy: -358.108 where: short stacking energy: -137.113 Base-Backbone interact. energy: 0.508 local terms energy: -140.735867 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -520.697001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.697001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.395805 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.243 local terms energy: -122.724801 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -43.577 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -407.092232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.092232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.379928 (E_RNA) where: Base-Base interactions energy: -302.013 where: short stacking energy: -102.738 Base-Backbone interact. energy: 0.036 local terms energy: -111.527296 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -26.872 Dist. restrs. and SS energy: 6.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -391.172761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.172761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.502060 (E_RNA) where: Base-Base interactions energy: -286.715 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.017 local terms energy: -113.769627 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -25.085 Dist. restrs. and SS energy: 9.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -594.008503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.008503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180081 (E_RNA) where: Base-Base interactions energy: -429.737 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.035 local terms energy: -164.408825 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 0.172 (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: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -594.752584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.752584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.180667 (E_RNA) where: Base-Base interactions energy: -436.711 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.002 local terms energy: -158.468618 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.428 (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: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -581.074792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.074792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.426072 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.002 local terms energy: -150.783156 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.351 (S_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: 22 Temperature: 1.050000 Total energy: -519.281022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.281022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.297797 (E_RNA) where: Base-Base interactions energy: -380.023 where: short stacking energy: -142.448 Base-Backbone interact. energy: 0.513 local terms energy: -141.787066 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 2.017 (S_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: 22 Temperature: 1.100000 Total energy: -491.326007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.326007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.991514 (E_RNA) where: Base-Base interactions energy: -364.348 where: short stacking energy: -137.591 Base-Backbone interact. energy: -1.162 local terms energy: -135.481974 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 9.666 (S_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: 22 Temperature: 1.150000 Total energy: -495.800434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.800434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.975315 (E_RNA) where: Base-Base interactions energy: -376.404 where: short stacking energy: -138.954 Base-Backbone interact. energy: -1.124 local terms energy: -123.447543 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -540.558697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.558697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.299016 (E_RNA) where: Base-Base interactions energy: -400.763 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.003 local terms energy: -140.869073 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -45.273 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -492.284800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.284800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.576197 (E_RNA) where: Base-Base interactions energy: -362.142 where: short stacking energy: -133.417 Base-Backbone interact. energy: -0.008 local terms energy: -134.426557 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 4.291 (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: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -396.232438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.232438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.031836 (E_RNA) where: Base-Base interactions energy: -277.767 where: short stacking energy: -107.443 Base-Backbone interact. energy: -2.369 local terms energy: -124.895301 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 8.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -403.864256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.864256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.428683 (E_RNA) where: Base-Base interactions energy: -314.136 where: short stacking energy: -105.584 Base-Backbone interact. energy: -0.697 local terms energy: -94.595679 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 5.564 (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: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -586.428243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.787885 (E_RNA) where: Base-Base interactions energy: -417.540 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.032 local terms energy: -169.215514 where: bonds (distance) C4'-P energy: -32.372 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.360 (S_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: 23 Temperature: 0.950000 Total energy: -591.015933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.198647 (E_RNA) where: Base-Base interactions energy: -431.485 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.002 local terms energy: -159.711610 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -575.461332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.461332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.763530 (E_RNA) where: Base-Base interactions energy: -429.863 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.042 local terms energy: -145.858445 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.302 (S_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: 23 Temperature: 1.050000 Total energy: -514.167767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.167767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.783110 (E_RNA) where: Base-Base interactions energy: -375.531 where: short stacking energy: -131.740 Base-Backbone interact. energy: -0.096 local terms energy: -142.156462 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 3.615 (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: 23 Temperature: 1.100000 Total energy: -483.733899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.733899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.378774 (E_RNA) where: Base-Base interactions energy: -362.493 where: short stacking energy: -130.855 Base-Backbone interact. energy: -0.110 local terms energy: -124.775140 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -32.049 Dist. restrs. and SS energy: 3.645 (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: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -562.735553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.735553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.055145 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.002 local terms energy: -139.909847 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -460.543956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.543956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.862367 (E_RNA) where: Base-Base interactions energy: -340.620 where: short stacking energy: -128.000 Base-Backbone interact. energy: -1.495 local terms energy: -122.746741 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -35.129 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: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -478.625360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.625360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.223449 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -135.718 Base-Backbone interact. energy: -0.010 local terms energy: -125.627474 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 8.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -407.532135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.532135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.075948 (E_RNA) where: Base-Base interactions energy: -305.721 where: short stacking energy: -115.783 Base-Backbone interact. energy: 1.238 local terms energy: -108.592620 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 5.544 (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: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -397.521877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.521877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.569049 (E_RNA) where: Base-Base interactions energy: -288.378 where: short stacking energy: -110.943 Base-Backbone interact. energy: 0.228 local terms energy: -117.418954 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -28.386 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: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -583.221768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.221768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368624 (E_RNA) where: Base-Base interactions energy: -424.595 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.005 local terms energy: -158.767886 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.147 (S_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: 24 Temperature: 0.950000 Total energy: -599.069203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.069203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259044 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -169.777 Base-Backbone interact. energy: -0.169 local terms energy: -157.677713 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -589.642786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.642786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.112361 (E_RNA) where: Base-Base interactions energy: -433.532 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.001 local terms energy: -156.579086 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.470 (S_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: 24 Temperature: 1.050000 Total energy: -518.075487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.075487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.195273 (E_RNA) where: Base-Base interactions energy: -374.235 where: short stacking energy: -139.260 Base-Backbone interact. energy: 0.103 local terms energy: -146.063355 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -564.724690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.724690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.050382 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.017 local terms energy: -147.747333 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -493.839271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.839271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.044049 (E_RNA) where: Base-Base interactions energy: -372.161 where: short stacking energy: -136.754 Base-Backbone interact. energy: 2.187 local terms energy: -127.070531 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 3.205 (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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -501.206168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.206168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.337025 (E_RNA) where: Base-Base interactions energy: -361.066 where: short stacking energy: -135.110 Base-Backbone interact. energy: -0.024 local terms energy: -146.246931 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 6.131 (S_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: 24 Temperature: 1.250000 Total energy: -456.797637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.797637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.499094 (E_RNA) where: Base-Base interactions energy: -340.119 where: short stacking energy: -132.131 Base-Backbone interact. energy: -1.011 local terms energy: -126.369142 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 10.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -411.703484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.703484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.538685 (E_RNA) where: Base-Base interactions energy: -305.935 where: short stacking energy: -113.064 Base-Backbone interact. energy: 0.893 local terms energy: -115.496939 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -28.619 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: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -415.956747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.956747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.315974 (E_RNA) where: Base-Base interactions energy: -309.516 where: short stacking energy: -108.025 Base-Backbone interact. energy: -1.968 local terms energy: -115.832201 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 11.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -599.925883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.925883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.270621 (E_RNA) where: Base-Base interactions energy: -435.914 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.008 local terms energy: -164.348560 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.345 (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: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -590.762263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.762263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990990 (E_RNA) where: Base-Base interactions energy: -436.455 where: short stacking energy: -174.471 Base-Backbone interact. energy: -0.415 local terms energy: -154.120813 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.229 (S_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: 25 Temperature: 1.000000 Total energy: -591.564783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.564783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.064048 (E_RNA) where: Base-Base interactions energy: -429.504 where: short stacking energy: -169.600 Base-Backbone interact. energy: -0.001 local terms energy: -162.559073 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -570.623684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.623684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801176 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.006 local terms energy: -135.607356 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -521.512672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.512672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.248389 (E_RNA) where: Base-Base interactions energy: -379.993 where: short stacking energy: -138.657 Base-Backbone interact. energy: 0.287 local terms energy: -142.542339 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.736 (S_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: 25 Temperature: 1.150000 Total energy: -501.334448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.334448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.543483 (E_RNA) where: Base-Base interactions energy: -377.053 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.834 local terms energy: -125.657158 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -34.588 Dist. restrs. and SS energy: 2.209 (S_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: 25 Temperature: 1.200000 Total energy: -496.592001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.592001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.648146 (E_RNA) where: Base-Base interactions energy: -365.312 where: short stacking energy: -139.008 Base-Backbone interact. energy: -0.298 local terms energy: -136.038284 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -42.511 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: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -445.504189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.504189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.268850 (E_RNA) where: Base-Base interactions energy: -328.557 where: short stacking energy: -121.922 Base-Backbone interact. energy: 0.577 local terms energy: -132.288376 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 14.765 (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: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -429.002447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.002447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.294715 (E_RNA) where: Base-Base interactions energy: -314.901 where: short stacking energy: -117.333 Base-Backbone interact. energy: 0.018 local terms energy: -120.411460 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -404.192334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.192334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.275891 (E_RNA) where: Base-Base interactions energy: -287.629 where: short stacking energy: -109.342 Base-Backbone interact. energy: 0.343 local terms energy: -122.989276 where: bonds (distance) C4'-P energy: -32.888 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -29.237 Dist. restrs. and SS energy: 6.084 (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: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -595.836537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.836537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.938998 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.013 local terms energy: -169.971140 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -589.358136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.358136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.520230 (E_RNA) where: Base-Base interactions energy: -435.082 where: short stacking energy: -165.966 Base-Backbone interact. energy: -0.033 local terms energy: -154.405068 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -592.525229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859589 (E_RNA) where: Base-Base interactions energy: -439.351 where: short stacking energy: -171.557 Base-Backbone interact. energy: -0.168 local terms energy: -153.340880 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -589.693239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.927031 (E_RNA) where: Base-Base interactions energy: -426.913 where: short stacking energy: -167.436 Base-Backbone interact. energy: -0.251 local terms energy: -162.763283 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.234 (S_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: 26 Temperature: 1.100000 Total energy: -529.359170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.359170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.206437 (E_RNA) where: Base-Base interactions energy: -387.894 where: short stacking energy: -146.162 Base-Backbone interact. energy: 0.707 local terms energy: -143.019228 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.847 (S_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: 26 Temperature: 1.150000 Total energy: -500.732522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.732522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.707939 (E_RNA) where: Base-Base interactions energy: -378.109 where: short stacking energy: -138.621 Base-Backbone interact. energy: 0.875 local terms energy: -127.474283 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -36.741 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -454.256177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.256177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.558816 (E_RNA) where: Base-Base interactions energy: -336.738 where: short stacking energy: -130.954 Base-Backbone interact. energy: 1.519 local terms energy: -127.339749 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 8.303 (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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -511.268589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.268589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.885995 (E_RNA) where: Base-Base interactions energy: -368.285 where: short stacking energy: -140.256 Base-Backbone interact. energy: -0.006 local terms energy: -146.595126 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -417.486894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.486894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.814983 (E_RNA) where: Base-Base interactions energy: -313.147 where: short stacking energy: -114.413 Base-Backbone interact. energy: -0.822 local terms energy: -108.846423 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -401.855500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.855500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.455012 (E_RNA) where: Base-Base interactions energy: -302.577 where: short stacking energy: -109.348 Base-Backbone interact. energy: -1.180 local terms energy: -105.698502 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -601.426810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.426810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.459781 (E_RNA) where: Base-Base interactions energy: -440.783 where: short stacking energy: -165.935 Base-Backbone interact. energy: -0.041 local terms energy: -160.635552 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. 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: -600.510028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.510028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.679893 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -174.934 Base-Backbone interact. energy: -0.041 local terms energy: -155.228631 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.170 (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: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -587.144531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.144531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.954822 (E_RNA) where: Base-Base interactions energy: -435.066 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.180 local terms energy: -152.709021 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.134 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -584.615961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.615961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.017729 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.001 local terms energy: -165.197605 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -53.040 Dist. restrs. and SS energy: 0.402 (S_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: 27 Temperature: 1.100000 Total energy: -513.124125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.124125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.977913 (E_RNA) where: Base-Base interactions energy: -389.078 where: short stacking energy: -139.397 Base-Backbone interact. energy: 0.784 local terms energy: -125.684580 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.854 (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: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -502.597562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.597562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.310325 (E_RNA) where: Base-Base interactions energy: -380.379 where: short stacking energy: -133.717 Base-Backbone interact. energy: 5.141 local terms energy: -130.072738 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 2.713 (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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -440.595577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.595577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.693301 (E_RNA) where: Base-Base interactions energy: -343.030 where: short stacking energy: -130.379 Base-Backbone interact. energy: 1.218 local terms energy: -108.881164 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 10.098 (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: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -543.862027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.862027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.219161 (E_RNA) where: Base-Base interactions energy: -401.558 where: short stacking energy: -151.473 Base-Backbone interact. energy: -0.002 local terms energy: -142.659154 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -418.323848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.323848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.388284 (E_RNA) where: Base-Base interactions energy: -307.063 where: short stacking energy: -115.158 Base-Backbone interact. energy: 3.267 local terms energy: -120.592015 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 6.064 (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: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -369.902545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.902545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.836715 (E_RNA) where: Base-Base interactions energy: -280.662 where: short stacking energy: -93.065 Base-Backbone interact. energy: 0.138 local terms energy: -93.312494 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 3.934 (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: 28 Temperature: 0.900000 Total energy: -606.158270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.158270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.242079 (E_RNA) where: Base-Base interactions energy: -436.145 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.156 local terms energy: -169.941111 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.084 (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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -589.025554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.025554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.404705 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -171.400 Base-Backbone interact. energy: -0.000 local terms energy: -151.449144 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.379 (S_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: 28 Temperature: 1.000000 Total energy: -583.332354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.332354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.425818 (E_RNA) where: Base-Base interactions energy: -425.358 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.002 local terms energy: -158.066397 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -575.446158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.446158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.501494 (E_RNA) where: Base-Base interactions energy: -432.449 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.042 local terms energy: -143.010215 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.055 (S_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: 28 Temperature: 1.100000 Total energy: -533.204035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.204035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.730880 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -141.828 Base-Backbone interact. energy: 3.700 local terms energy: -146.597338 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -39.243 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: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -513.007052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.007052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.341375 (E_RNA) where: Base-Base interactions energy: -385.633 where: short stacking energy: -139.115 Base-Backbone interact. energy: 1.155 local terms energy: -130.863398 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -32.279 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: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -557.869277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.869277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834544 (E_RNA) where: Base-Base interactions energy: -411.076 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.452 local terms energy: -147.305910 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.965 (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: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -424.607759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.607759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.120584 (E_RNA) where: Base-Base interactions energy: -320.112 where: short stacking energy: -116.104 Base-Backbone interact. energy: -0.140 local terms energy: -117.868902 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 13.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -409.612821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.612821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.487187 (E_RNA) where: Base-Base interactions energy: -308.499 where: short stacking energy: -117.154 Base-Backbone interact. energy: -0.361 local terms energy: -106.627059 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -384.387143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.387143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.183402 (E_RNA) where: Base-Base interactions energy: -298.144 where: short stacking energy: -112.934 Base-Backbone interact. energy: 1.235 local terms energy: -95.273941 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -10.949 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 7.796 (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: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -609.455811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.455811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.692784 (E_RNA) where: Base-Base interactions energy: -439.673 where: short stacking energy: -169.144 Base-Backbone interact. energy: -0.001 local terms energy: -170.018779 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -52.018 Dist. restrs. and SS energy: 0.237 (S_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: 29 Temperature: 0.950000 Total energy: -590.960714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.960714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489439 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.122 local terms energy: -162.066347 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.529 (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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -591.738963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.738963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974868 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.000 local terms energy: -161.709155 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.236 (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: 29 Temperature: 1.050000 Total energy: -579.714231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.714231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.781477 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -159.952 Base-Backbone interact. energy: -0.002 local terms energy: -158.215608 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.067 (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: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -540.307364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.307364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.214969 (E_RNA) where: Base-Base interactions energy: -396.913 where: short stacking energy: -149.026 Base-Backbone interact. energy: 0.291 local terms energy: -144.592932 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 0.908 (S_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: -573.845682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.845682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.999929 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.002 local terms energy: -148.508827 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.154 (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: 29 Temperature: 1.200000 Total energy: -492.813579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.813579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.998694 (E_RNA) where: Base-Base interactions energy: -354.950 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.096 local terms energy: -140.132491 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -452.565623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.565623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.942293 (E_RNA) where: Base-Base interactions energy: -331.722 where: short stacking energy: -116.909 Base-Backbone interact. energy: -0.344 local terms energy: -123.876286 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -39.179 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -386.772352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.772352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.831279 (E_RNA) where: Base-Base interactions energy: -277.654 where: short stacking energy: -101.248 Base-Backbone interact. energy: -2.047 local terms energy: -121.130005 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 14.059 (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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -409.623703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.623703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.727029 (E_RNA) where: Base-Base interactions energy: -308.260 where: short stacking energy: -107.849 Base-Backbone interact. energy: -0.020 local terms energy: -105.446896 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 4.103 (S_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: -609.338621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.338621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.817246 (E_RNA) where: Base-Base interactions energy: -442.811 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.075 local terms energy: -166.931646 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.479 (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: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -592.184808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.184808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.556337 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -167.893 Base-Backbone interact. energy: -0.156 local terms energy: -161.868922 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -584.309182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.309182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085641 (E_RNA) where: Base-Base interactions energy: -423.266 where: short stacking energy: -168.441 Base-Backbone interact. energy: -0.001 local terms energy: -161.819405 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.776 (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: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -578.234220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.234220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.830173 (E_RNA) where: Base-Base interactions energy: -419.279 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.003 local terms energy: -159.548280 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.596 (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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -580.328590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.328590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.511741 (E_RNA) where: Base-Base interactions energy: -426.449 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.004 local terms energy: -154.058425 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -518.357001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.357001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.173531 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.433 local terms energy: -139.704096 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -40.018 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: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -522.558280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.558280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.318633 (E_RNA) where: Base-Base interactions energy: -380.688 where: short stacking energy: -137.860 Base-Backbone interact. energy: 0.056 local terms energy: -145.151032 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -457.360848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.360848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.245680 (E_RNA) where: Base-Base interactions energy: -337.385 where: short stacking energy: -124.806 Base-Backbone interact. energy: -0.146 local terms energy: -128.715073 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -32.384 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -405.923116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.923116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.892671 (E_RNA) where: Base-Base interactions energy: -294.091 where: short stacking energy: -110.942 Base-Backbone interact. energy: 1.987 local terms energy: -120.788964 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 6.970 (S_DIST_RNA) chem. 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: -375.926290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.926290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.564782 (E_RNA) where: Base-Base interactions energy: -269.906 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.004 local terms energy: -115.654828 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 9.638 (S_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: -595.458827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.458827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.785021 (E_RNA) where: Base-Base interactions energy: -424.965 where: short stacking energy: -167.839 Base-Backbone interact. energy: -0.001 local terms energy: -170.818905 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.326 (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: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -596.776745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.776745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.167492 (E_RNA) where: Base-Base interactions energy: -433.279 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.001 local terms energy: -163.956042 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -604.442637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.442637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.668267 (E_RNA) where: Base-Base interactions energy: -443.580 where: short stacking energy: -172.857 Base-Backbone interact. energy: -0.374 local terms energy: -160.714582 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -51.601 Dist. restrs. and SS energy: 0.226 (S_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: 31 Temperature: 1.050000 Total energy: -590.430213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.430213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.868495 (E_RNA) where: Base-Base interactions energy: -430.248 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.001 local terms energy: -160.620055 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -585.585017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.585017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.978177 (E_RNA) where: Base-Base interactions energy: -430.150 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.166 local terms energy: -155.661919 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.393 (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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -502.677826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.677826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.610887 (E_RNA) where: Base-Base interactions energy: -376.668 where: short stacking energy: -139.406 Base-Backbone interact. energy: -0.038 local terms energy: -128.705222 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -36.950 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -514.247144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.247144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.640257 (E_RNA) where: Base-Base interactions energy: -396.513 where: short stacking energy: -154.328 Base-Backbone interact. energy: 1.391 local terms energy: -120.518439 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -32.848 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -473.546643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.546643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.030944 (E_RNA) where: Base-Base interactions energy: -359.553 where: short stacking energy: -143.448 Base-Backbone interact. energy: -0.259 local terms energy: -118.218432 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -41.166 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: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -401.108257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.108257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.869276 (E_RNA) where: Base-Base interactions energy: -291.736 where: short stacking energy: -107.202 Base-Backbone interact. energy: 1.399 local terms energy: -116.532270 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 5.761 (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: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -373.524391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.524391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.063844 (E_RNA) where: Base-Base interactions energy: -272.347 where: short stacking energy: -108.890 Base-Backbone interact. energy: -0.385 local terms energy: -110.332465 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -25.882 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: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -597.361489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.361489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663927 (E_RNA) where: Base-Base interactions energy: -435.320 where: short stacking energy: -169.852 Base-Backbone interact. energy: 0.605 local terms energy: -163.164571 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -601.302807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.302807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497705 (E_RNA) where: Base-Base interactions energy: -435.275 where: short stacking energy: -166.782 Base-Backbone interact. energy: -0.001 local terms energy: -166.221873 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.195 (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: 7 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -589.377536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.554074 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.026 local terms energy: -162.818244 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -592.117990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.117990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.381370 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -166.957 Base-Backbone interact. energy: -0.013 local terms energy: -166.505810 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.263 (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: 32 Temperature: 1.100000 Total energy: -584.665444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.665444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.172610 (E_RNA) where: Base-Base interactions energy: -420.122 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.520 local terms energy: -164.530376 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.507 (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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -514.841180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.841180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.686808 (E_RNA) where: Base-Base interactions energy: -377.857 where: short stacking energy: -145.371 Base-Backbone interact. energy: -0.462 local terms energy: -138.367910 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -39.886 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: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -471.728810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.728810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.751218 (E_RNA) where: Base-Base interactions energy: -350.017 where: short stacking energy: -124.066 Base-Backbone interact. energy: -0.272 local terms energy: -123.462176 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -33.953 Dist. restrs. and SS energy: 2.022 (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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -499.801573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.801573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.790311 (E_RNA) where: Base-Base interactions energy: -373.009 where: short stacking energy: -138.375 Base-Backbone interact. energy: -0.431 local terms energy: -128.350312 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -36.067 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: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -379.995792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.995792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.853347 (E_RNA) where: Base-Base interactions energy: -278.477 where: short stacking energy: -105.460 Base-Backbone interact. energy: 0.837 local terms energy: -116.213878 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 13.858 (S_DIST_RNA) chem. 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: -399.720825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.720825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.243780 (E_RNA) where: Base-Base interactions energy: -310.113 where: short stacking energy: -105.245 Base-Backbone interact. energy: -0.082 local terms energy: -96.048102 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -7.651 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -597.352982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.352982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.703741 (E_RNA) where: Base-Base interactions energy: -444.700 where: short stacking energy: -172.049 Base-Backbone interact. energy: -0.003 local terms energy: -153.305192 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -601.136399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.136399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.925432 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -174.890 Base-Backbone interact. energy: -0.003 local terms energy: -165.306250 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.789 (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: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -596.656970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.656970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.724516 (E_RNA) where: Base-Base interactions energy: -440.579 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.001 local terms energy: -156.144628 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -588.035106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.035106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.136708 (E_RNA) where: Base-Base interactions energy: -437.901 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.000 local terms energy: -150.235290 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.102 (S_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: 33 Temperature: 1.100000 Total energy: -582.872406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.872406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496922 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.000 local terms energy: -155.387205 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.625 (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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -520.365366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.365366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.935963 (E_RNA) where: Base-Base interactions energy: -386.234 where: short stacking energy: -137.572 Base-Backbone interact. energy: -1.199 local terms energy: -133.502404 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.571 (S_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: 33 Temperature: 1.200000 Total energy: -454.841823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.841823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.972471 (E_RNA) where: Base-Base interactions energy: -330.441 where: short stacking energy: -131.038 Base-Backbone interact. energy: -1.609 local terms energy: -131.922384 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -33.201 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -492.661296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.661296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.535354 (E_RNA) where: Base-Base interactions energy: -366.583 where: short stacking energy: -132.954 Base-Backbone interact. energy: 1.116 local terms energy: -129.068374 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -406.903239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.903239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.653412 (E_RNA) where: Base-Base interactions energy: -301.449 where: short stacking energy: -107.478 Base-Backbone interact. energy: -0.161 local terms energy: -113.043556 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. 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: -401.609628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.609628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.046786 (E_RNA) where: Base-Base interactions energy: -283.436 where: short stacking energy: -103.205 Base-Backbone interact. energy: -0.059 local terms energy: -125.552376 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -26.265 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: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -603.784575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.784575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.111308 (E_RNA) where: Base-Base interactions energy: -435.262 where: short stacking energy: -170.509 Base-Backbone interact. energy: -0.008 local terms energy: -168.841772 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -52.225 Dist. restrs. and SS energy: 0.327 (S_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: 34 Temperature: 0.950000 Total energy: -589.835996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.835996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.012134 (E_RNA) where: Base-Base interactions energy: -434.181 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.007 local terms energy: -156.342571 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -597.958293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.033172 (E_RNA) where: Base-Base interactions energy: -428.562 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.238 local terms energy: -169.232297 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.075 (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: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -576.099089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.099089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.604645 (E_RNA) where: Base-Base interactions energy: -421.368 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.001 local terms energy: -155.236468 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.506 (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: 34 Temperature: 1.100000 Total energy: -580.094599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.094599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548560 (E_RNA) where: Base-Base interactions energy: -426.397 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.003 local terms energy: -154.149009 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -522.065328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.065328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.099551 (E_RNA) where: Base-Base interactions energy: -395.951 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.288 local terms energy: -126.860133 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -505.294046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.294046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.008737 (E_RNA) where: Base-Base interactions energy: -373.249 where: short stacking energy: -138.271 Base-Backbone interact. energy: 0.193 local terms energy: -133.953333 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 1.715 (S_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: 34 Temperature: 1.250000 Total energy: -459.776679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.776679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.987677 (E_RNA) where: Base-Base interactions energy: -339.813 where: short stacking energy: -121.072 Base-Backbone interact. energy: -0.437 local terms energy: -122.738032 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -35.388 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -378.694111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.694111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.721440 (E_RNA) where: Base-Base interactions energy: -280.197 where: short stacking energy: -104.741 Base-Backbone interact. energy: -1.011 local terms energy: -110.513636 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 13.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -367.496653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.496653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.423837 (E_RNA) where: Base-Base interactions energy: -301.130 where: short stacking energy: -110.666 Base-Backbone interact. energy: 3.180 local terms energy: -85.473767 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 15.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -599.946830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.946830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.307596 (E_RNA) where: Base-Base interactions energy: -433.519 where: short stacking energy: -173.843 Base-Backbone interact. energy: -0.005 local terms energy: -166.783384 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -52.466 Dist. restrs. and SS energy: 0.361 (S_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: 35 Temperature: 0.950000 Total energy: -600.518914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.518914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.724252 (E_RNA) where: Base-Base interactions energy: -438.874 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.001 local terms energy: -163.258933 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -583.163315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.163315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.495073 (E_RNA) where: Base-Base interactions energy: -428.917 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.010 local terms energy: -154.568210 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -584.456698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.456698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.025489 (E_RNA) where: Base-Base interactions energy: -428.623 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.000 local terms energy: -156.401684 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -47.244 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -574.779009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.779009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.482869 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.631 local terms energy: -162.185656 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. 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: -516.957371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.957371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.080833 (E_RNA) where: Base-Base interactions energy: -389.215 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.348 local terms energy: -128.518050 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 1.123 (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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -503.490112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.490112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.737916 (E_RNA) where: Base-Base interactions energy: -381.486 where: short stacking energy: -145.522 Base-Backbone interact. energy: -0.229 local terms energy: -125.023228 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 3.248 (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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -478.902636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.902636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.470047 (E_RNA) where: Base-Base interactions energy: -353.114 where: short stacking energy: -138.423 Base-Backbone interact. energy: -0.496 local terms energy: -132.859942 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -41.843 Dist. restrs. and SS energy: 7.567 (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: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -388.116875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.116875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.930069 (E_RNA) where: Base-Base interactions energy: -274.953 where: short stacking energy: -110.661 Base-Backbone interact. energy: 2.295 local terms energy: -125.272228 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -372.305033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.305033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.171515 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -100.093 Base-Backbone interact. energy: -0.824 local terms energy: -117.147317 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 12.866 (S_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: 36 Temperature: 0.900000 Total energy: -609.646029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.646029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.806665 (E_RNA) where: Base-Base interactions energy: -437.842 where: short stacking energy: -168.686 Base-Backbone interact. energy: -0.157 local terms energy: -171.808364 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.161 (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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -597.586173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.586173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.782922 (E_RNA) where: Base-Base interactions energy: -434.197 where: short stacking energy: -170.108 Base-Backbone interact. energy: -0.001 local terms energy: -163.585127 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -589.194851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.511897 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.000 local terms energy: -153.517403 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.317 (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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -574.306211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.306211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.675634 (E_RNA) where: Base-Base interactions energy: -424.421 where: short stacking energy: -165.927 Base-Backbone interact. energy: -0.001 local terms energy: -155.315715 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.063 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -573.725578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.725578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.270438 (E_RNA) where: Base-Base interactions energy: -416.714 where: short stacking energy: -160.397 Base-Backbone interact. energy: -0.002 local terms energy: -157.553981 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. 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: -520.532150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.532150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.277629 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -142.544 Base-Backbone interact. energy: -0.473 local terms energy: -146.635105 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.745 (S_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: 36 Temperature: 1.200000 Total energy: -514.732229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.732229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.793565 (E_RNA) where: Base-Base interactions energy: -381.768 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.271 local terms energy: -133.754531 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 1.061 (S_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: 36 Temperature: 1.250000 Total energy: -466.157239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.157239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.783581 (E_RNA) where: Base-Base interactions energy: -347.674 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.047 local terms energy: -127.062291 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -38.813 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: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -383.548156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.548156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.847745 (E_RNA) where: Base-Base interactions energy: -277.448 where: short stacking energy: -106.132 Base-Backbone interact. energy: -0.502 local terms energy: -115.898132 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. 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: -393.246825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.246825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.499022 (E_RNA) where: Base-Base interactions energy: -292.076 where: short stacking energy: -94.817 Base-Backbone interact. energy: -0.046 local terms energy: -105.377187 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -20.074 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -28.389 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: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -600.860728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.860728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.078846 (E_RNA) where: Base-Base interactions energy: -439.763 where: short stacking energy: -165.584 Base-Backbone interact. energy: 0.357 local terms energy: -161.673208 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.218 (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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -598.854683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.854683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.093936 (E_RNA) where: Base-Base interactions energy: -434.404 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.011 local terms energy: -164.678662 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.239 (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: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -582.989434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.989434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.096992 (E_RNA) where: Base-Base interactions energy: -428.516 where: short stacking energy: -164.120 Base-Backbone interact. energy: -0.005 local terms energy: -154.576110 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -570.369812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818003 (E_RNA) where: Base-Base interactions energy: -424.442 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.173 local terms energy: -146.203176 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.448 (S_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: -575.297480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.297480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954411 (E_RNA) where: Base-Base interactions energy: -428.817 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.001 local terms energy: -147.136284 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.657 (S_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: 37 Temperature: 1.150000 Total energy: -508.656386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.656386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.926337 (E_RNA) where: Base-Base interactions energy: -369.274 where: short stacking energy: -137.042 Base-Backbone interact. energy: -1.142 local terms energy: -141.509838 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -39.020 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: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -504.087125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.087125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.670647 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -140.617 Base-Backbone interact. energy: -0.417 local terms energy: -120.782358 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -37.614 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: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -424.072953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.072953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.918157 (E_RNA) where: Base-Base interactions energy: -323.918 where: short stacking energy: -112.516 Base-Backbone interact. energy: 0.841 local terms energy: -104.841900 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -24.260 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: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -454.003536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.003536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.267444 (E_RNA) where: Base-Base interactions energy: -332.177 where: short stacking energy: -140.923 Base-Backbone interact. energy: 3.050 local terms energy: -133.140535 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -41.761 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: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -395.443403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.443403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.602000 (E_RNA) where: Base-Base interactions energy: -303.346 where: short stacking energy: -105.927 Base-Backbone interact. energy: -0.021 local terms energy: -98.234806 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 6.159 (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: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -603.488936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.773597 (E_RNA) where: Base-Base interactions energy: -434.650 where: short stacking energy: -169.079 Base-Backbone interact. energy: -0.003 local terms energy: -169.121406 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.285 (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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -595.456275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.456275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.894133 (E_RNA) where: Base-Base interactions energy: -433.537 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.000 local terms energy: -162.699382 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -584.262135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.380734 (E_RNA) where: Base-Base interactions energy: -431.732 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.011 local terms energy: -152.638329 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.119 (S_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: 38 Temperature: 1.050000 Total energy: -586.684044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.684044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.845604 (E_RNA) where: Base-Base interactions energy: -436.635 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.001 local terms energy: -150.209443 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.162 (S_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: -569.291876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.291876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.537953 (E_RNA) where: Base-Base interactions energy: -417.317 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.001 local terms energy: -152.219259 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.246 (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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -508.402283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.402283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.330967 (E_RNA) where: Base-Base interactions energy: -385.240 where: short stacking energy: -137.164 Base-Backbone interact. energy: 1.229 local terms energy: -125.320130 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.929 (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: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -492.034819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.034819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.864899 (E_RNA) where: Base-Base interactions energy: -362.123 where: short stacking energy: -137.295 Base-Backbone interact. energy: -0.760 local terms energy: -129.981541 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.830 (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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -444.163408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.163408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.645949 (E_RNA) where: Base-Base interactions energy: -333.381 where: short stacking energy: -118.668 Base-Backbone interact. energy: -2.382 local terms energy: -113.883015 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 5.483 (S_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: 38 Temperature: 1.300000 Total energy: -458.436111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.436111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.885020 (E_RNA) where: Base-Base interactions energy: -341.133 where: short stacking energy: -127.193 Base-Backbone interact. energy: -0.151 local terms energy: -120.600676 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 3.449 (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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -381.742437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.742437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.282244 (E_RNA) where: Base-Base interactions energy: -290.249 where: short stacking energy: -104.061 Base-Backbone interact. energy: -0.361 local terms energy: -107.672442 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -25.353 Dist. restrs. and SS energy: 16.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -599.624771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.624771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.098439 (E_RNA) where: Base-Base interactions energy: -436.063 where: short stacking energy: -172.459 Base-Backbone interact. energy: -0.247 local terms energy: -163.788286 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. 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: -602.562504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.562504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.810937 (E_RNA) where: Base-Base interactions energy: -436.686 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.238 local terms energy: -166.105650 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -580.880119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.880119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.150276 (E_RNA) where: Base-Base interactions energy: -433.674 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.007 local terms energy: -148.678350 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -581.279969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.279969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339098 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.239 local terms energy: -158.724572 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.059 (S_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: -582.093076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.093076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.191762 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.006 local terms energy: -162.156418 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -512.312846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.312846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.866799 (E_RNA) where: Base-Base interactions energy: -381.433 where: short stacking energy: -142.535 Base-Backbone interact. energy: -0.735 local terms energy: -135.699319 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -38.775 Dist. restrs. and SS energy: 5.554 (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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -491.206072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.206072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.652983 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -131.806 Base-Backbone interact. energy: -0.303 local terms energy: -128.013554 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.447 (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: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -474.256745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.256745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.433052 (E_RNA) where: Base-Base interactions energy: -343.724 where: short stacking energy: -131.963 Base-Backbone interact. energy: -0.004 local terms energy: -133.704670 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -418.486825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.486825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.711920 (E_RNA) where: Base-Base interactions energy: -298.746 where: short stacking energy: -113.547 Base-Backbone interact. energy: -0.411 local terms energy: -125.555722 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -390.433762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.433762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.433044 (E_RNA) where: Base-Base interactions energy: -303.883 where: short stacking energy: -110.925 Base-Backbone interact. energy: 0.510 local terms energy: -96.060341 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 8.999 (S_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: 40 Temperature: 0.900000 Total energy: -606.402004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.402004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.597283 (E_RNA) where: Base-Base interactions energy: -440.607 where: short stacking energy: -170.923 Base-Backbone interact. energy: -0.002 local terms energy: -166.404846 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.400 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -598.310811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.310811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.749145 (E_RNA) where: Base-Base interactions energy: -437.381 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.003 local terms energy: -161.365168 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.438 (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: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -593.706636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.706636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.993641 (E_RNA) where: Base-Base interactions energy: -433.652 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.001 local terms energy: -161.079002 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -580.588246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.588246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.141753 (E_RNA) where: Base-Base interactions energy: -436.093 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.001 local terms energy: -146.201359 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -570.875288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.875288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.290231 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.015 local terms energy: -162.405533 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.415 (S_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: 40 Temperature: 1.150000 Total energy: -518.506058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.506058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.645383 (E_RNA) where: Base-Base interactions energy: -383.718 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.248 local terms energy: -135.678788 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 1.139 (S_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: -489.935299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.935299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.214264 (E_RNA) where: Base-Base interactions energy: -363.746 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.197 local terms energy: -131.271409 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 5.279 (S_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: 40 Temperature: 1.250000 Total energy: -504.950426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.950426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.309495 (E_RNA) where: Base-Base interactions energy: -374.110 where: short stacking energy: -139.860 Base-Backbone interact. energy: -0.033 local terms energy: -131.166517 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.359 (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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -417.196487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.196487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.044447 (E_RNA) where: Base-Base interactions energy: -310.792 where: short stacking energy: -109.271 Base-Backbone interact. energy: 0.138 local terms energy: -114.389622 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 7.848 (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: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -393.622699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.622699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.003080 (E_RNA) where: Base-Base interactions energy: -285.023 where: short stacking energy: -105.435 Base-Backbone interact. energy: 0.046 local terms energy: -117.025608 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 8.380 (S_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: 41 Temperature: 0.900000 Total energy: -597.372129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.512548 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.003 local terms energy: -164.711412 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.140 (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: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -603.447325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.447325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.856698 (E_RNA) where: Base-Base interactions energy: -434.508 where: short stacking energy: -174.748 Base-Backbone interact. energy: -0.001 local terms energy: -169.347702 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -593.693980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.693980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.879786 (E_RNA) where: Base-Base interactions energy: -431.372 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.001 local terms energy: -162.506084 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -52.879 Dist. restrs. and SS energy: 0.186 (S_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: 41 Temperature: 1.050000 Total energy: -573.971829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.971829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.304690 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.007 local terms energy: -159.095827 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -589.612118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.612118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156315 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.616 local terms energy: -162.889069 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.544 (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: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -526.688563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.688563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469383 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -145.580 Base-Backbone interact. energy: -1.092 local terms energy: -137.127021 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.781 (S_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: -489.152133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.152133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.818244 (E_RNA) where: Base-Base interactions energy: -360.916 where: short stacking energy: -138.543 Base-Backbone interact. energy: 0.204 local terms energy: -135.105708 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 6.666 (S_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: 41 Temperature: 1.250000 Total energy: -497.564700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.564700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.027295 (E_RNA) where: Base-Base interactions energy: -367.075 where: short stacking energy: -138.414 Base-Backbone interact. energy: 0.431 local terms energy: -132.383382 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -389.355017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.355017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.041444 (E_RNA) where: Base-Base interactions energy: -287.309 where: short stacking energy: -109.032 Base-Backbone interact. energy: -0.335 local terms energy: -118.397922 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 16.686 (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: 41 Temperature: 1.350000 Total energy: -382.369001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.369001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.022953 (E_RNA) where: Base-Base interactions energy: -283.207 where: short stacking energy: -110.985 Base-Backbone interact. energy: 2.962 local terms energy: -117.777463 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 15.654 (S_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: 42 Temperature: 0.900000 Total energy: -608.988884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.988884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.240837 (E_RNA) where: Base-Base interactions energy: -439.386 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -169.853617 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -36.308 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.252 (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: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -589.477285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.477285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.646731 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.009 local terms energy: -151.460811 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 0.169 (S_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: 42 Temperature: 1.000000 Total energy: -587.456337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.456337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.259035 (E_RNA) where: Base-Base interactions energy: -426.671 where: short stacking energy: -169.952 Base-Backbone interact. energy: -0.041 local terms energy: -162.535471 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -584.156867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.156867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.468995 (E_RNA) where: Base-Base interactions energy: -429.550 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.043 local terms energy: -154.876682 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.312 (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: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -575.244388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.244388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.463084 (E_RNA) where: Base-Base interactions energy: -430.026 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.002 local terms energy: -145.435252 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.219 (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: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -521.026164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.026164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.931761 (E_RNA) where: Base-Base interactions energy: -385.206 where: short stacking energy: -142.203 Base-Backbone interact. energy: 1.184 local terms energy: -139.910468 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -501.454364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.454364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.688640 (E_RNA) where: Base-Base interactions energy: -365.431 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.051 local terms energy: -138.206977 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 2.234 (S_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: 42 Temperature: 1.250000 Total energy: -484.847615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.847615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.143213 (E_RNA) where: Base-Base interactions energy: -356.092 where: short stacking energy: -130.264 Base-Backbone interact. energy: -0.050 local terms energy: -134.001079 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 5.296 (S_DIST_RNA) chem. 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: -402.191434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.191434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.197656 (E_RNA) where: Base-Base interactions energy: -294.708 where: short stacking energy: -101.002 Base-Backbone interact. energy: 0.229 local terms energy: -113.718207 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -28.377 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: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -380.861419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.861419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.448914 (E_RNA) where: Base-Base interactions energy: -269.984 where: short stacking energy: -103.028 Base-Backbone interact. energy: 0.400 local terms energy: -118.865241 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 7.587 (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: 43 Temperature: 0.900000 Total energy: -599.215010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.215010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.271824 (E_RNA) where: Base-Base interactions energy: -434.287 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.001 local terms energy: -164.983165 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.057 (S_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: 43 Temperature: 0.950000 Total energy: -597.388738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.388738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.997096 (E_RNA) where: Base-Base interactions energy: -440.965 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.000 local terms energy: -158.062957 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -600.397759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.397759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.538307 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.008 local terms energy: -169.983453 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -586.753740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.753740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.119953 (E_RNA) where: Base-Base interactions energy: -423.159 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.402 local terms energy: -163.559155 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.366 (S_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: 43 Temperature: 1.100000 Total energy: -576.167169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.167169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.449520 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.314 local terms energy: -149.566473 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.282 (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: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -517.790813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.790813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.561968 (E_RNA) where: Base-Base interactions energy: -378.087 where: short stacking energy: -144.538 Base-Backbone interact. energy: 2.234 local terms energy: -143.709070 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 1.771 (S_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: 43 Temperature: 1.200000 Total energy: -529.367309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.367309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.650848 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -141.030 Base-Backbone interact. energy: 6.363 local terms energy: -142.551514 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -40.103 Dist. restrs. and SS energy: 0.284 (S_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: 43 Temperature: 1.250000 Total energy: -392.088004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.088004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.536242 (E_RNA) where: Base-Base interactions energy: -293.283 where: short stacking energy: -111.788 Base-Backbone interact. energy: -0.343 local terms energy: -109.910023 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 11.448 (S_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: 43 Temperature: 1.300000 Total energy: -473.530780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.530780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.163578 (E_RNA) where: Base-Base interactions energy: -357.512 where: short stacking energy: -136.292 Base-Backbone interact. energy: -0.411 local terms energy: -118.240259 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 2.633 (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: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -452.127766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.127766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.918747 (E_RNA) where: Base-Base interactions energy: -347.613 where: short stacking energy: -131.964 Base-Backbone interact. energy: -0.884 local terms energy: -109.420988 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -597.325936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.325936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426165 (E_RNA) where: Base-Base interactions energy: -434.302 where: short stacking energy: -164.077 Base-Backbone interact. energy: -0.002 local terms energy: -164.681855 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -610.227731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.227731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.665478 (E_RNA) where: Base-Base interactions energy: -438.704 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.003 local terms energy: -171.957984 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.438 (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: 44 Temperature: 1.000000 Total energy: -586.980769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.480543 (E_RNA) where: Base-Base interactions energy: -434.017 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.001 local terms energy: -153.461948 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -33.794 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.500 (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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -581.786810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.786810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119824 (E_RNA) where: Base-Base interactions energy: -426.487 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.006 local terms energy: -155.627482 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.333 (S_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: -526.801351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.801351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.474124 (E_RNA) where: Base-Base interactions energy: -390.675 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.632 local terms energy: -137.167092 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 1.673 (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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -576.289169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.419847 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -161.943 Base-Backbone interact. energy: -0.002 local terms energy: -148.229057 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.131 (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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -419.442273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.442273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.443240 (E_RNA) where: Base-Base interactions energy: -304.020 where: short stacking energy: -103.208 Base-Backbone interact. energy: -0.093 local terms energy: -118.330750 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 3.001 (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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -525.689308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.689308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.048302 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -146.777 Base-Backbone interact. energy: 2.872 local terms energy: -131.152252 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.359 (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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -484.099174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.099174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.261897 (E_RNA) where: Base-Base interactions energy: -356.280 where: short stacking energy: -137.467 Base-Backbone interact. energy: -0.029 local terms energy: -128.953701 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 1.163 (S_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: 44 Temperature: 1.350000 Total energy: -472.485531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.485531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.860840 (E_RNA) where: Base-Base interactions energy: -342.836 where: short stacking energy: -125.979 Base-Backbone interact. energy: -0.585 local terms energy: -133.439519 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 4.375 (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: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -602.752900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.806976 (E_RNA) where: Base-Base interactions energy: -440.751 where: short stacking energy: -169.883 Base-Backbone interact. energy: 0.107 local terms energy: -162.307897 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -51.508 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -592.896668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.090349 (E_RNA) where: Base-Base interactions energy: -430.939 where: short stacking energy: -168.523 Base-Backbone interact. energy: -0.001 local terms energy: -162.150759 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -590.569782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.569782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272113 (E_RNA) where: Base-Base interactions energy: -429.143 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.003 local terms energy: -162.754505 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -577.965424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.965424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362347 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.123 local terms energy: -151.232910 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.397 (S_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: -541.619604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.619604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.137061 (E_RNA) where: Base-Base interactions energy: -399.744 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.215 local terms energy: -142.178179 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.517 (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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -566.981894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.981894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.030634 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.046 local terms energy: -149.392407 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -405.977392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.977392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.364964 (E_RNA) where: Base-Base interactions energy: -310.163 where: short stacking energy: -110.742 Base-Backbone interact. energy: 3.918 local terms energy: -104.119573 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -27.324 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: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -515.283244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.283244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.160064 (E_RNA) where: Base-Base interactions energy: -389.552 where: short stacking energy: -145.368 Base-Backbone interact. energy: -1.407 local terms energy: -125.201450 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -486.732322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.732322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.115779 (E_RNA) where: Base-Base interactions energy: -351.872 where: short stacking energy: -139.421 Base-Backbone interact. energy: -0.111 local terms energy: -138.132494 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 3.383 (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: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -466.295493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.295493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.375963 (E_RNA) where: Base-Base interactions energy: -352.307 where: short stacking energy: -128.869 Base-Backbone interact. energy: -0.622 local terms energy: -118.447135 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -36.036 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: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -606.714098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.714098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.010523 (E_RNA) where: Base-Base interactions energy: -433.362 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.252 local terms energy: -173.396486 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -32.857 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.296 (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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -595.660310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.660310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.863689 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.001 local terms energy: -164.845775 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -588.733475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346781 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.167 local terms energy: -162.172795 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.613 (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: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -587.178624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.178624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.444556 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -164.090 Base-Backbone interact. energy: -0.001 local terms energy: -162.125982 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -590.546408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.546408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047441 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -165.084 Base-Backbone interact. energy: -0.007 local terms energy: -159.359456 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.249 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -518.372167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.372167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.196975 (E_RNA) where: Base-Base interactions energy: -385.914 where: short stacking energy: -149.982 Base-Backbone interact. energy: 0.829 local terms energy: -135.111207 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -35.042 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -530.760803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.760803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.756603 (E_RNA) where: Base-Base interactions energy: -388.956 where: short stacking energy: -142.385 Base-Backbone interact. energy: -1.615 local terms energy: -141.185867 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.996 (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: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -411.503316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.503316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.047377 (E_RNA) where: Base-Base interactions energy: -301.110 where: short stacking energy: -109.974 Base-Backbone interact. energy: -0.990 local terms energy: -117.947672 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 8.544 (S_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: 46 Temperature: 1.300000 Total energy: -489.384980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.384980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.545224 (E_RNA) where: Base-Base interactions energy: -387.481 where: short stacking energy: -139.842 Base-Backbone interact. energy: -0.492 local terms energy: -110.913463 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -481.287020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.287020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.235179 (E_RNA) where: Base-Base interactions energy: -360.045 where: short stacking energy: -130.289 Base-Backbone interact. energy: -0.095 local terms energy: -122.095041 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -601.313444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.313444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606728 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -168.804 Base-Backbone interact. energy: -0.000 local terms energy: -163.291887 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -598.296784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.296784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.608608 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.443 local terms energy: -162.175455 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.312 (S_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: 47 Temperature: 1.000000 Total energy: -590.696275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.696275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.057346 (E_RNA) where: Base-Base interactions energy: -428.985 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.001 local terms energy: -162.071858 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -579.105468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.105468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330747 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -161.338 Base-Backbone interact. energy: -0.002 local terms energy: -147.594934 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -561.590238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.590238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.133388 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.006 local terms energy: -154.129773 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.543 (S_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: 47 Temperature: 1.150000 Total energy: -531.238782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.238782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.549509 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.224 local terms energy: -127.507778 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 2.311 (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: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -514.958991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.958991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.974006 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -144.204 Base-Backbone interact. energy: 0.127 local terms energy: -126.634748 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -503.653082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.653082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.406160 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.854 local terms energy: -126.791722 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -409.986666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.986666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.036806 (E_RNA) where: Base-Base interactions energy: -299.683 where: short stacking energy: -110.687 Base-Backbone interact. energy: 1.492 local terms energy: -116.845856 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -28.838 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: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -469.168672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.168672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.483484 (E_RNA) where: Base-Base interactions energy: -360.092 where: short stacking energy: -132.860 Base-Backbone interact. energy: 0.770 local terms energy: -111.160802 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 1.315 (S_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: 48 Temperature: 0.900000 Total energy: -608.237997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.237997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.458042 (E_RNA) where: Base-Base interactions energy: -442.310 where: short stacking energy: -172.118 Base-Backbone interact. energy: -0.156 local terms energy: -165.991838 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.220 (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: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -601.187202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.187202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.396663 (E_RNA) where: Base-Base interactions energy: -429.412 where: short stacking energy: -167.264 Base-Backbone interact. energy: -0.172 local terms energy: -171.813207 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 0.209 (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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -585.776590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.776590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.226721 (E_RNA) where: Base-Base interactions energy: -434.173 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.006 local terms energy: -152.047770 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.450 (S_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: 48 Temperature: 1.050000 Total energy: -583.854227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.854227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.930841 (E_RNA) where: Base-Base interactions energy: -427.941 where: short stacking energy: -164.867 Base-Backbone interact. energy: -0.003 local terms energy: -156.420044 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -575.987586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.987586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787792 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.806 local terms energy: -155.949774 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -531.427799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.427799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.124235 (E_RNA) where: Base-Base interactions energy: -401.125 where: short stacking energy: -143.445 Base-Backbone interact. energy: -1.147 local terms energy: -129.852171 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -498.296460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.296460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.037586 (E_RNA) where: Base-Base interactions energy: -366.243 where: short stacking energy: -135.579 Base-Backbone interact. energy: -0.365 local terms energy: -134.429302 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 2.741 (S_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: 48 Temperature: 1.250000 Total energy: -506.133560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.133560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.703715 (E_RNA) where: Base-Base interactions energy: -381.545 where: short stacking energy: -138.965 Base-Backbone interact. energy: 0.783 local terms energy: -128.303828 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -38.714 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -490.318897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.318897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.142246 (E_RNA) where: Base-Base interactions energy: -365.271 where: short stacking energy: -128.485 Base-Backbone interact. energy: 5.297 local terms energy: -131.168410 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.823 (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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -390.368131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.368131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.719463 (E_RNA) where: Base-Base interactions energy: -298.911 where: short stacking energy: -105.458 Base-Backbone interact. energy: 0.396 local terms energy: -96.204341 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 4.351 (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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -612.754430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.754430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.002603 (E_RNA) where: Base-Base interactions energy: -443.431 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.042 local terms energy: -169.850102 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -590.529567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.529567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.560249 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.045 local terms energy: -159.866528 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.031 (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: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -589.622872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.622872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.876851 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.002 local terms energy: -156.875471 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -575.564210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.726460 (E_RNA) where: Base-Base interactions energy: -423.986 where: short stacking energy: -159.973 Base-Backbone interact. energy: -0.007 local terms energy: -151.733371 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -51.058 Dist. restrs. and SS energy: 0.162 (S_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: 49 Temperature: 1.100000 Total energy: -580.448165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.448165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744312 (E_RNA) where: Base-Base interactions energy: -426.153 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.003 local terms energy: -154.588858 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.296 (S_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: 49 Temperature: 1.150000 Total energy: -540.322581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.322581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.850692 (E_RNA) where: Base-Base interactions energy: -400.067 where: short stacking energy: -149.567 Base-Backbone interact. energy: 1.898 local terms energy: -142.680984 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -511.676285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.676285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.752060 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -138.832 Base-Backbone interact. energy: 3.054 local terms energy: -137.941838 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -38.189 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -531.605423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.605423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.824096 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -150.072 Base-Backbone interact. energy: 0.624 local terms energy: -133.505552 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 0.219 (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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -499.061690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.061690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.762858 (E_RNA) where: Base-Base interactions energy: -372.867 where: short stacking energy: -144.867 Base-Backbone interact. energy: 1.740 local terms energy: -129.635788 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -402.062934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.062934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.055348 (E_RNA) where: Base-Base interactions energy: -313.516 where: short stacking energy: -111.121 Base-Backbone interact. energy: 4.372 local terms energy: -100.911024 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 7.992 (S_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: 50 Temperature: 0.900000 Total energy: -605.731418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.731418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.934216 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.123 local terms energy: -170.613232 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.203 (S_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: 50 Temperature: 0.950000 Total energy: -597.905375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.905375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178877 (E_RNA) where: Base-Base interactions energy: -446.826 where: short stacking energy: -175.209 Base-Backbone interact. energy: -0.001 local terms energy: -151.351950 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -587.168350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.168350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.647246 (E_RNA) where: Base-Base interactions energy: -431.689 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.010 local terms energy: -156.646558 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -594.356777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.356777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.826265 (E_RNA) where: Base-Base interactions energy: -431.144 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.001 local terms energy: -163.681808 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.469 (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: 50 Temperature: 1.100000 Total energy: -576.610332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.974952 (E_RNA) where: Base-Base interactions energy: -428.885 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.002 local terms energy: -148.667446 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -523.841135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.841135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.027302 (E_RNA) where: Base-Base interactions energy: -385.871 where: short stacking energy: -135.884 Base-Backbone interact. energy: 0.095 local terms energy: -138.251345 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.186 (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: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -514.272597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.272597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.528031 (E_RNA) where: Base-Base interactions energy: -380.886 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.517 local terms energy: -134.125278 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -530.584681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.584681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.420899 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -153.263 Base-Backbone interact. energy: -1.861 local terms energy: -126.415164 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -44.994 Dist. restrs. and SS energy: 0.836 (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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -404.552287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.552287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.747829 (E_RNA) where: Base-Base interactions energy: -308.321 where: short stacking energy: -109.544 Base-Backbone interact. energy: -0.113 local terms energy: -98.314157 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -25.180 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: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -490.726028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.726028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.292522 (E_RNA) where: Base-Base interactions energy: -366.697 where: short stacking energy: -133.953 Base-Backbone interact. energy: -0.536 local terms energy: -124.059070 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.566 (S_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: 51 Temperature: 0.900000 Total energy: -605.867081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.867081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.056765 (E_RNA) where: Base-Base interactions energy: -434.544 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.001 local terms energy: -171.511353 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -595.817934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.817934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.061562 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.000 local terms energy: -162.862884 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -596.252491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.252491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566475 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -170.488 Base-Backbone interact. energy: -0.125 local terms energy: -163.350645 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.314 (S_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: 51 Temperature: 1.050000 Total energy: -588.623563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.623563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.196606 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.124 local terms energy: -164.018440 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -574.375431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.375431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825949 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.074 local terms energy: -150.668685 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -513.521670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.521670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.696421 (E_RNA) where: Base-Base interactions energy: -381.369 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.157 local terms energy: -132.170163 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.175 (S_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: 51 Temperature: 1.200000 Total energy: -521.420715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.420715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.709996 (E_RNA) where: Base-Base interactions energy: -400.808 where: short stacking energy: -144.831 Base-Backbone interact. energy: 3.402 local terms energy: -124.303946 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -530.290980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.290980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.439593 (E_RNA) where: Base-Base interactions energy: -397.114 where: short stacking energy: -146.943 Base-Backbone interact. energy: -0.393 local terms energy: -133.142460 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -413.554366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.554366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.820878 (E_RNA) where: Base-Base interactions energy: -306.130 where: short stacking energy: -116.985 Base-Backbone interact. energy: 0.675 local terms energy: -112.366135 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -484.550512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.550512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.642203 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -137.201 Base-Backbone interact. energy: 0.173 local terms energy: -117.143383 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -36.118 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: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -604.518056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.773465 (E_RNA) where: Base-Base interactions energy: -435.981 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.041 local terms energy: -168.751386 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -51.776 Dist. restrs. and SS energy: 0.255 (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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -597.430955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.430955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.590235 (E_RNA) where: Base-Base interactions energy: -426.527 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.290 local terms energy: -170.773974 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.159 (S_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: 52 Temperature: 1.000000 Total energy: -587.361967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.361967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.563134 (E_RNA) where: Base-Base interactions energy: -427.000 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.042 local terms energy: -160.520998 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.201 (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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -590.979281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.979281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.408210 (E_RNA) where: Base-Base interactions energy: -440.357 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.002 local terms energy: -151.049010 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.429 (S_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: 52 Temperature: 1.100000 Total energy: -581.920813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.920813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.741333 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.001 local terms energy: -151.959366 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -539.369818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.369818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.964431 (E_RNA) where: Base-Base interactions energy: -405.554 where: short stacking energy: -148.711 Base-Backbone interact. energy: 0.855 local terms energy: -135.265819 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.595 (S_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: -534.833160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.833160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.104643 (E_RNA) where: Base-Base interactions energy: -401.992 where: short stacking energy: -152.395 Base-Backbone interact. energy: -1.234 local terms energy: -132.223632 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -497.453697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.453697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.386352 (E_RNA) where: Base-Base interactions energy: -375.165 where: short stacking energy: -134.199 Base-Backbone interact. energy: -2.190 local terms energy: -122.031468 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -42.202 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: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -482.121972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.121972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.730053 (E_RNA) where: Base-Base interactions energy: -361.861 where: short stacking energy: -138.283 Base-Backbone interact. energy: -0.211 local terms energy: -121.657646 where: bonds (distance) C4'-P energy: -5.399 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -384.925272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.925272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.463787 (E_RNA) where: Base-Base interactions energy: -278.779 where: short stacking energy: -102.727 Base-Backbone interact. energy: -0.601 local terms energy: -111.084447 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 5.539 (S_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: 53 Temperature: 0.900000 Total energy: -601.900207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.303636 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -165.138 Base-Backbone interact. energy: -0.043 local terms energy: -170.256815 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -589.837295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.837295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.933129 (E_RNA) where: Base-Base interactions energy: -439.503 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.004 local terms energy: -150.426007 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.096 (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: 53 Temperature: 1.000000 Total energy: -596.987019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.987019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.422582 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -168.114 Base-Backbone interact. energy: -0.211 local terms energy: -166.867706 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.436 (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: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -583.097664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.097664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.287837 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -164.237 Base-Backbone interact. energy: -0.001 local terms energy: -161.535722 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -579.882595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.882595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.456894 (E_RNA) where: Base-Base interactions energy: -420.807 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.166 local terms energy: -159.484170 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.574 (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: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -539.639806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.639806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.900233 (E_RNA) where: Base-Base interactions energy: -399.182 where: short stacking energy: -144.944 Base-Backbone interact. energy: -0.135 local terms energy: -140.582540 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.260 (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: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -507.286781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.286781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.871837 (E_RNA) where: Base-Base interactions energy: -362.353 where: short stacking energy: -130.656 Base-Backbone interact. energy: -0.181 local terms energy: -149.337509 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -485.872823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.872823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.450542 (E_RNA) where: Base-Base interactions energy: -364.941 where: short stacking energy: -129.489 Base-Backbone interact. energy: -0.354 local terms energy: -121.154845 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 0.578 (S_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: 53 Temperature: 1.300000 Total energy: -516.004268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.004268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.320203 (E_RNA) where: Base-Base interactions energy: -388.276 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.365 local terms energy: -128.679371 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 1.316 (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: 53 Temperature: 1.350000 Total energy: -358.563472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.563472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.391641 (E_RNA) where: Base-Base interactions energy: -262.421 where: short stacking energy: -91.983 Base-Backbone interact. energy: -1.166 local terms energy: -107.804383 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 12.828 (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: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -603.949005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.949005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459630 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -169.479 Base-Backbone interact. energy: -0.199 local terms energy: -167.594036 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.511 (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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -599.893464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.893464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.100495 (E_RNA) where: Base-Base interactions energy: -441.237 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.001 local terms energy: -158.862383 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -53.006 Dist. restrs. and SS energy: 0.207 (S_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: 54 Temperature: 1.000000 Total energy: -589.642691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.642691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.022246 (E_RNA) where: Base-Base interactions energy: -434.438 where: short stacking energy: -171.104 Base-Backbone interact. energy: -0.000 local terms energy: -155.583938 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -593.889130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.889130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.190907 (E_RNA) where: Base-Base interactions energy: -430.353 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.592 local terms energy: -163.245544 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.302 (S_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: 54 Temperature: 1.100000 Total energy: -579.476522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.476522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.622237 (E_RNA) where: Base-Base interactions energy: -431.868 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.002 local terms energy: -147.752513 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.146 (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: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -536.045536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.045536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.355533 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.017 local terms energy: -138.009139 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.310 (S_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: 54 Temperature: 1.200000 Total energy: -494.233545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.233545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.113048 (E_RNA) where: Base-Base interactions energy: -372.021 where: short stacking energy: -137.631 Base-Backbone interact. energy: 0.371 local terms energy: -125.462125 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 2.880 (S_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: 54 Temperature: 1.250000 Total energy: -492.890087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.890087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.959999 (E_RNA) where: Base-Base interactions energy: -360.711 where: short stacking energy: -137.533 Base-Backbone interact. energy: 1.941 local terms energy: -138.190027 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -39.316 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: 9, replica: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -510.634527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.634527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.493743 (E_RNA) where: Base-Base interactions energy: -376.166 where: short stacking energy: -143.157 Base-Backbone interact. energy: -0.310 local terms energy: -135.017134 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -41.828 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -408.811480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.811480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.730702 (E_RNA) where: Base-Base interactions energy: -317.869 where: short stacking energy: -118.202 Base-Backbone interact. energy: 0.713 local terms energy: -97.574975 where: bonds (distance) C4'-P energy: -8.932 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 5.919 (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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -599.225882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.225882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.366548 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.000 local terms energy: -161.470205 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.141 (S_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: 55 Temperature: 0.950000 Total energy: -594.777195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.777195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.170312 (E_RNA) where: Base-Base interactions energy: -430.982 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.000 local terms energy: -164.187731 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.393 (S_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: 55 Temperature: 1.000000 Total energy: -588.407987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.781296 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.280 local terms energy: -157.660534 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -589.421484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.421484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.787530 (E_RNA) where: Base-Base interactions energy: -430.988 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.001 local terms energy: -158.798679 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -572.434456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.924217 (E_RNA) where: Base-Base interactions energy: -425.016 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.004 local terms energy: -148.876581 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -549.515007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.515007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.100094 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -153.563 Base-Backbone interact. energy: -0.042 local terms energy: -143.947844 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.585 (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: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -504.407654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.407654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.747586 (E_RNA) where: Base-Base interactions energy: -365.518 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.197 local terms energy: -143.032254 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -34.332 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: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -514.913580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.913580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.615988 (E_RNA) where: Base-Base interactions energy: -386.698 where: short stacking energy: -138.007 Base-Backbone interact. energy: -0.371 local terms energy: -128.547168 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -41.387 Dist. restrs. and SS energy: 0.702 (S_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: 55 Temperature: 1.300000 Total energy: -464.850661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.850661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.117374 (E_RNA) where: Base-Base interactions energy: -345.942 where: short stacking energy: -126.645 Base-Backbone interact. energy: 1.274 local terms energy: -121.449469 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -402.264999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.264999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.115151 (E_RNA) where: Base-Base interactions energy: -298.394 where: short stacking energy: -106.400 Base-Backbone interact. energy: -1.307 local terms energy: -108.414722 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -26.549 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: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -607.242832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.242832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.497713 (E_RNA) where: Base-Base interactions energy: -437.745 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.000 local terms energy: -169.752178 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.255 (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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -591.999374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.999374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.399044 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.128 local terms energy: -161.427042 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -598.396127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.396127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.665776 (E_RNA) where: Base-Base interactions energy: -435.319 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.631 local terms energy: -162.716202 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.270 (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: 4 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -595.303267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.303267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638235 (E_RNA) where: Base-Base interactions energy: -426.035 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.156 local terms energy: -169.446628 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.335 (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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -550.803564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.803564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.318172 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.012 local terms energy: -142.652354 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -569.775388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.775388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.603469 (E_RNA) where: Base-Base interactions energy: -416.283 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.042 local terms energy: -154.277997 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.828 (S_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: 56 Temperature: 1.200000 Total energy: -521.652363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.652363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.866467 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -143.724 Base-Backbone interact. energy: 3.487 local terms energy: -128.957125 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -492.872625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.872625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.422129 (E_RNA) where: Base-Base interactions energy: -358.943 where: short stacking energy: -133.641 Base-Backbone interact. energy: 2.721 local terms energy: -137.200105 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 0.550 (S_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: 56 Temperature: 1.300000 Total energy: -481.126529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.126529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.878405 (E_RNA) where: Base-Base interactions energy: -355.442 where: short stacking energy: -134.561 Base-Backbone interact. energy: -0.309 local terms energy: -128.127571 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -34.386 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: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -421.958230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.958230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.753243 (E_RNA) where: Base-Base interactions energy: -330.334 where: short stacking energy: -106.812 Base-Backbone interact. energy: 4.857 local terms energy: -104.276363 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 7.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -607.173653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.173653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.452299 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -173.422 Base-Backbone interact. energy: -0.001 local terms energy: -167.580443 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -51.044 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -585.628409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.628409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.037202 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.426 local terms energy: -163.604065 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -590.164271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.164271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.488499 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -166.989 Base-Backbone interact. energy: -0.001 local terms energy: -165.135251 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.324 (S_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: 57 Temperature: 1.050000 Total energy: -594.566035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.566035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.813526 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.449 local terms energy: -170.459515 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.247 (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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -556.505811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.505811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.911484 (E_RNA) where: Base-Base interactions energy: -407.680 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.136 local terms energy: -149.095700 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.406 (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: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -578.114986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.114986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.058488 (E_RNA) where: Base-Base interactions energy: -425.385 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.002 local terms energy: -153.671315 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.944 (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: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -538.267702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.267702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.197673 (E_RNA) where: Base-Base interactions energy: -388.693 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.544 local terms energy: -149.961127 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.930 (S_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: 57 Temperature: 1.250000 Total energy: -505.569728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.569728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.484963 (E_RNA) where: Base-Base interactions energy: -383.713 where: short stacking energy: -140.760 Base-Backbone interact. energy: 2.385 local terms energy: -125.157082 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -39.585 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -480.282971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.282971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706651 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.095 local terms energy: -116.428932 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -405.699368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.699368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.887138 (E_RNA) where: Base-Base interactions energy: -312.005 where: short stacking energy: -107.327 Base-Backbone interact. energy: -1.658 local terms energy: -96.224163 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -8.255 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -595.860940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.860940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.167913 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -173.016 Base-Backbone interact. energy: -0.211 local terms energy: -157.897675 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -603.699819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.699819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215371 (E_RNA) where: Base-Base interactions energy: -437.302 where: short stacking energy: -172.568 Base-Backbone interact. energy: -0.001 local terms energy: -167.191324 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -602.364563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.364563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.650996 (E_RNA) where: Base-Base interactions energy: -433.639 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.042 local terms energy: -168.970082 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.286 (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: 58 Temperature: 1.050000 Total energy: -588.287577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.287577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.668454 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.360 local terms energy: -153.869240 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -571.798761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.798761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.090865 (E_RNA) where: Base-Base interactions energy: -423.011 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.123 local terms energy: -148.957245 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.292 (S_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: 58 Temperature: 1.150000 Total energy: -558.230062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.230062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.997882 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.008 local terms energy: -147.538051 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -529.034181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.034181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.589651 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -145.042 Base-Backbone interact. energy: 0.943 local terms energy: -132.375423 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -24.887 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 0.555 (S_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: 58 Temperature: 1.250000 Total energy: -510.333282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.333282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.334829 (E_RNA) where: Base-Base interactions energy: -378.570 where: short stacking energy: -140.823 Base-Backbone interact. energy: -0.191 local terms energy: -132.573964 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -463.891629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.891629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.257469 (E_RNA) where: Base-Base interactions energy: -353.546 where: short stacking energy: -126.354 Base-Backbone interact. energy: 2.606 local terms energy: -114.316796 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -36.828 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: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -415.431412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.431412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.750829 (E_RNA) where: Base-Base interactions energy: -319.715 where: short stacking energy: -115.438 Base-Backbone interact. energy: 1.526 local terms energy: -101.562001 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -24.291 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -605.353687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.353687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.420539 (E_RNA) where: Base-Base interactions energy: -438.331 where: short stacking energy: -172.971 Base-Backbone interact. energy: -0.002 local terms energy: -168.975272 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -599.484876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.484876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.606730 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -174.019 Base-Backbone interact. energy: -0.157 local terms energy: -154.386604 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.122 (S_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: 59 Temperature: 1.000000 Total energy: -583.803256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.803256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.017359 (E_RNA) where: Base-Base interactions energy: -436.538 where: short stacking energy: -166.097 Base-Backbone interact. energy: -0.123 local terms energy: -148.068971 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -589.772911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.772911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.076755 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -163.738 Base-Backbone interact. energy: -0.001 local terms energy: -161.430260 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -568.852562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.852562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.128817 (E_RNA) where: Base-Base interactions energy: -427.506 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.160 local terms energy: -141.462221 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.276 (S_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: 59 Temperature: 1.150000 Total energy: -564.155734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.517056 (E_RNA) where: Base-Base interactions energy: -419.105 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.288 local terms energy: -145.123854 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.361 (S_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: 59 Temperature: 1.200000 Total energy: -526.270256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.270256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.510052 (E_RNA) where: Base-Base interactions energy: -397.285 where: short stacking energy: -144.329 Base-Backbone interact. energy: -0.199 local terms energy: -129.025634 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 0.240 (S_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: 59 Temperature: 1.250000 Total energy: -508.329384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.329384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.056623 (E_RNA) where: Base-Base interactions energy: -383.503 where: short stacking energy: -146.939 Base-Backbone interact. energy: 0.273 local terms energy: -127.826472 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -36.554 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -467.793080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.793080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.076248 (E_RNA) where: Base-Base interactions energy: -346.144 where: short stacking energy: -128.779 Base-Backbone interact. energy: -0.025 local terms energy: -122.906987 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -394.713104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.713104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.775858 (E_RNA) where: Base-Base interactions energy: -304.571 where: short stacking energy: -98.260 Base-Backbone interact. energy: -0.418 local terms energy: -93.787046 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -20.071 Dist. restrs. and SS energy: 4.063 (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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -601.239905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.239905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.309099 (E_RNA) where: Base-Base interactions energy: -442.992 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.001 local terms energy: -158.575549 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -596.735459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795082 (E_RNA) where: Base-Base interactions energy: -434.331 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.041 local terms energy: -162.422463 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -587.308127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.308127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.676080 (E_RNA) where: Base-Base interactions energy: -436.127 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.289 local terms energy: -152.292593 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -586.881779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.881779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.020412 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.002 local terms energy: -154.320351 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -563.246353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.246353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.425341 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.011 local terms energy: -146.372064 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.179 (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: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -580.639536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.639536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.007635 (E_RNA) where: Base-Base interactions energy: -420.900 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.163 local terms energy: -159.944997 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -517.641978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.641978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.044062 (E_RNA) where: Base-Base interactions energy: -381.423 where: short stacking energy: -140.729 Base-Backbone interact. energy: 8.895 local terms energy: -147.515733 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 2.402 (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: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -518.739771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.739771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.663707 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.017 local terms energy: -120.870582 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -473.999095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.999095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.982660 (E_RNA) where: Base-Base interactions energy: -370.984 where: short stacking energy: -136.424 Base-Backbone interact. energy: -0.408 local terms energy: -104.590072 where: bonds (distance) C4'-P energy: -8.187 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -415.466510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.466510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.425578 (E_RNA) where: Base-Base interactions energy: -299.432 where: short stacking energy: -108.289 Base-Backbone interact. energy: 1.897 local terms energy: -122.890514 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -598.133697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.133697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.361542 (E_RNA) where: Base-Base interactions energy: -437.543 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.415 local terms energy: -160.796045 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -594.996495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.996495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.324789 (E_RNA) where: Base-Base interactions energy: -437.843 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.002 local terms energy: -157.896463 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -597.969070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.969070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.138955 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -170.465 Base-Backbone interact. energy: -0.238 local terms energy: -166.483979 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -587.599714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.599714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685498 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.001 local terms energy: -163.825646 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.086 (S_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: 61 Temperature: 1.100000 Total energy: -569.908840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.908840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.127966 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.010 local terms energy: -151.186484 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.219 (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: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -582.406418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.406418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.584038 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.001 local terms energy: -157.416289 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -50.458 Dist. restrs. and SS energy: 0.178 (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: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -520.112709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.112709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.411337 (E_RNA) where: Base-Base interactions energy: -405.108 where: short stacking energy: -149.147 Base-Backbone interact. energy: 3.131 local terms energy: -118.433783 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.299 (S_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: 61 Temperature: 1.250000 Total energy: -524.303352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.061227 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.426 local terms energy: -137.468334 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -508.949247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.949247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.293992 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -140.731 Base-Backbone interact. energy: -0.480 local terms energy: -133.622139 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -39.667 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -411.608712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.608712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.687514 (E_RNA) where: Base-Base interactions energy: -303.358 where: short stacking energy: -104.876 Base-Backbone interact. energy: -0.395 local terms energy: -116.934217 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -24.059 Dist. restrs. and SS energy: 9.079 (S_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: 62 Temperature: 0.900000 Total energy: -603.250716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.250716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670972 (E_RNA) where: Base-Base interactions energy: -436.303 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.000 local terms energy: -167.367899 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -606.944424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.944424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.010208 (E_RNA) where: Base-Base interactions energy: -445.466 where: short stacking energy: -168.016 Base-Backbone interact. energy: -0.239 local terms energy: -162.308299 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -593.678669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.678669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.919373 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.001 local terms energy: -160.799994 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.241 (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: 4 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -588.517773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.517773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.768458 (E_RNA) where: Base-Base interactions energy: -435.104 where: short stacking energy: -169.728 Base-Backbone interact. energy: -0.004 local terms energy: -153.660355 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.251 (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: 62 Temperature: 1.100000 Total energy: -577.450500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.450500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.611616 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.001 local terms energy: -159.586630 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.161 (S_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: 62 Temperature: 1.150000 Total energy: -551.724852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.724852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.208688 (E_RNA) where: Base-Base interactions energy: -408.607 where: short stacking energy: -158.405 Base-Backbone interact. energy: -0.002 local terms energy: -143.600567 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.484 (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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -524.486158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.486158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.295882 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.115 local terms energy: -139.437979 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -39.846 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: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -516.652854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.652854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.304176 (E_RNA) where: Base-Base interactions energy: -394.459 where: short stacking energy: -144.242 Base-Backbone interact. energy: -0.012 local terms energy: -122.832927 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 0.651 (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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -495.938695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.938695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.282708 (E_RNA) where: Base-Base interactions energy: -371.641 where: short stacking energy: -134.460 Base-Backbone interact. energy: -0.943 local terms energy: -124.698178 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -410.507834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.507834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.070128 (E_RNA) where: Base-Base interactions energy: -303.925 where: short stacking energy: -110.878 Base-Backbone interact. energy: -0.617 local terms energy: -116.528120 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -26.834 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: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -608.019836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.019836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.237465 (E_RNA) where: Base-Base interactions energy: -432.759 where: short stacking energy: -171.916 Base-Backbone interact. energy: -0.000 local terms energy: -175.477595 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.218 (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: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -601.561807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.561807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.636596 (E_RNA) where: Base-Base interactions energy: -432.600 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.197 local terms energy: -169.818170 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -588.441729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.441729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.683520 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -166.331 Base-Backbone interact. energy: -0.043 local terms energy: -156.798702 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.242 (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: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -588.569564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.791628 (E_RNA) where: Base-Base interactions energy: -421.927 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.486 local terms energy: -166.378727 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.222 (S_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: 63 Temperature: 1.100000 Total energy: -582.079505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.079505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305988 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.004 local terms energy: -157.484233 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.226 (S_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: 63 Temperature: 1.150000 Total energy: -561.637677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.637677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947278 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.004 local terms energy: -148.228994 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.310 (S_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: 63 Temperature: 1.200000 Total energy: -524.317567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.317567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.485763 (E_RNA) where: Base-Base interactions energy: -381.122 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.481 local terms energy: -143.882508 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -43.658 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -503.647195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.647195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.482228 (E_RNA) where: Base-Base interactions energy: -366.074 where: short stacking energy: -137.987 Base-Backbone interact. energy: 0.931 local terms energy: -141.339538 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 2.835 (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: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -503.381339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.381339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.583350 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -140.837 Base-Backbone interact. energy: 1.843 local terms energy: -131.423661 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -412.534238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.534238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.689419 (E_RNA) where: Base-Base interactions energy: -307.560 where: short stacking energy: -94.590 Base-Backbone interact. energy: 3.368 local terms energy: -111.497731 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -26.211 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: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -597.607039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.607039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.851895 (E_RNA) where: Base-Base interactions energy: -438.236 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.157 local terms energy: -160.597382 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -598.400338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.400338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.648321 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.001 local terms energy: -162.060461 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -53.482 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -592.345725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.345725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.515507 (E_RNA) where: Base-Base interactions energy: -431.114 where: short stacking energy: -168.604 Base-Backbone interact. energy: -0.000 local terms energy: -161.400981 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.170 (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: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -583.017145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.017145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.568074 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.045 local terms energy: -160.029934 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.551 (S_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: 64 Temperature: 1.100000 Total energy: -569.137101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.137101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.840584 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.166 local terms energy: -156.702929 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.703 (S_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: 64 Temperature: 1.150000 Total energy: -573.707761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.707761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788025 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.003 local terms energy: -154.204161 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.080 (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: 64 Temperature: 1.200000 Total energy: -531.673658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.673658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.208515 (E_RNA) where: Base-Base interactions energy: -401.301 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.198 local terms energy: -130.709934 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -39.293 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -496.458700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.458700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.941068 (E_RNA) where: Base-Base interactions energy: -373.087 where: short stacking energy: -141.265 Base-Backbone interact. energy: 0.223 local terms energy: -124.077576 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.482 (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: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -503.883732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.883732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.437159 (E_RNA) where: Base-Base interactions energy: -373.112 where: short stacking energy: -139.361 Base-Backbone interact. energy: -1.001 local terms energy: -133.324604 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -37.848 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: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -403.022674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.022674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.732446 (E_RNA) where: Base-Base interactions energy: -299.140 where: short stacking energy: -111.906 Base-Backbone interact. energy: 2.605 local terms energy: -111.198116 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -23.885 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: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -605.300975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.300975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.454440 (E_RNA) where: Base-Base interactions energy: -436.279 where: short stacking energy: -168.533 Base-Backbone interact. energy: -0.000 local terms energy: -169.175297 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.153 (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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -594.344627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.344627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.799971 (E_RNA) where: Base-Base interactions energy: -434.146 where: short stacking energy: -168.464 Base-Backbone interact. energy: -0.216 local terms energy: -160.630178 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -593.486098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.486098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.693312 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.004 local terms energy: -159.843447 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.207 (S_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: 65 Temperature: 1.050000 Total energy: -583.162162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.707245 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.593443 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.545 (S_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: 65 Temperature: 1.100000 Total energy: -562.427708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.427708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.041297 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -160.327 Base-Backbone interact. energy: -0.339 local terms energy: -141.132628 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.614 (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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -576.813703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.813703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.340367 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.005 local terms energy: -154.109947 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -50.871 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: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -543.159896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.159896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.657855 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.447 local terms energy: -138.779770 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.498 (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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -494.256472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.256472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.159253 (E_RNA) where: Base-Base interactions energy: -367.101 where: short stacking energy: -138.778 Base-Backbone interact. energy: 0.071 local terms energy: -131.128326 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 3.903 (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: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -487.192784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.192784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.237234 (E_RNA) where: Base-Base interactions energy: -368.840 where: short stacking energy: -129.013 Base-Backbone interact. energy: 2.913 local terms energy: -122.310650 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -35.962 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -403.575812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.575812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.013883 (E_RNA) where: Base-Base interactions energy: -302.932 where: short stacking energy: -104.495 Base-Backbone interact. energy: 0.729 local terms energy: -106.811493 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -600.736085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.736085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956369 (E_RNA) where: Base-Base interactions energy: -430.916 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.005 local terms energy: -170.034734 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -35.913 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.220 (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: 66 Temperature: 0.950000 Total energy: -594.405033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.405033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.842500 (E_RNA) where: Base-Base interactions energy: -431.636 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.575 local terms energy: -166.024248 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -580.607724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.038748 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -163.884 Base-Backbone interact. energy: -0.029 local terms energy: -152.943806 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.431 (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: 66 Temperature: 1.050000 Total energy: -586.278305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.829557 (E_RNA) where: Base-Base interactions energy: -436.631 where: short stacking energy: -170.798 Base-Backbone interact. energy: -0.003 local terms energy: -150.195677 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: 0.551 (S_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: -578.610857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903684 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.242 local terms energy: -159.237201 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.293 (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: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -573.360115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.360115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.759073 (E_RNA) where: Base-Base interactions energy: -422.187 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.009 local terms energy: -151.563497 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.399 (S_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: 66 Temperature: 1.200000 Total energy: -534.851307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.851307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.717214 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.088 local terms energy: -136.465403 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -42.152 Dist. restrs. and SS energy: 0.866 (S_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: 66 Temperature: 1.250000 Total energy: -489.905536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.905536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.850027 (E_RNA) where: Base-Base interactions energy: -361.736 where: short stacking energy: -135.940 Base-Backbone interact. energy: 1.752 local terms energy: -130.866627 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -37.894 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -497.923971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.923971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.581416 (E_RNA) where: Base-Base interactions energy: -379.389 where: short stacking energy: -142.523 Base-Backbone interact. energy: 1.831 local terms energy: -121.023347 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. 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: -404.174236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.174236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.339645 (E_RNA) where: Base-Base interactions energy: -310.550 where: short stacking energy: -119.702 Base-Backbone interact. energy: 0.154 local terms energy: -102.943827 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 9.165 (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: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -596.866457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.866457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.048747 (E_RNA) where: Base-Base interactions energy: -439.248 where: short stacking energy: -172.532 Base-Backbone interact. energy: -0.001 local terms energy: -158.969179 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -585.039242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.313333 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.000 local terms energy: -159.685534 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -590.885561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.885561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.407079 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -164.915 Base-Backbone interact. energy: -0.002 local terms energy: -162.387244 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.522 (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: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -585.874480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.098442 (E_RNA) where: Base-Base interactions energy: -433.453 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.002 local terms energy: -152.643690 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -585.435935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.435935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.750239 (E_RNA) where: Base-Base interactions energy: -429.089 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.000 local terms energy: -156.661030 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: 0.314 (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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -549.093715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.093715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.347319 (E_RNA) where: Base-Base interactions energy: -403.502 where: short stacking energy: -149.844 Base-Backbone interact. energy: 1.255 local terms energy: -147.099652 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -41.305 Dist. restrs. and SS energy: 0.254 (S_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: 67 Temperature: 1.200000 Total energy: -561.684141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137337 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.001 local terms energy: -143.392818 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -499.152517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.152517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.927763 (E_RNA) where: Base-Base interactions energy: -372.064 where: short stacking energy: -139.876 Base-Backbone interact. energy: -0.471 local terms energy: -127.392638 where: bonds (distance) C4'-P energy: -11.634 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -38.112 Dist. restrs. and SS energy: 0.775 (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: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -494.933900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.933900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.991448 (E_RNA) where: Base-Base interactions energy: -372.445 where: short stacking energy: -137.310 Base-Backbone interact. energy: 0.178 local terms energy: -123.724280 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 1.058 (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: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -399.143922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.143922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.239305 (E_RNA) where: Base-Base interactions energy: -295.468 where: short stacking energy: -105.445 Base-Backbone interact. energy: 2.768 local terms energy: -112.539340 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -595.586350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.586350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913305 (E_RNA) where: Base-Base interactions energy: -439.985 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.002 local terms energy: -156.387394 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -587.670388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825259 (E_RNA) where: Base-Base interactions energy: -433.278 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.002 local terms energy: -154.899597 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -575.530317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.530317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872520 (E_RNA) where: Base-Base interactions energy: -422.076 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.043 local terms energy: -153.753235 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.342 (S_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: 68 Temperature: 1.050000 Total energy: -588.027988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.027988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128165 (E_RNA) where: Base-Base interactions energy: -426.915 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.281 local terms energy: -160.932682 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -579.299535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.299535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.732767 (E_RNA) where: Base-Base interactions energy: -424.892 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.000 local terms energy: -154.840425 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.433 (S_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: -534.991202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.991202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.242648 (E_RNA) where: Base-Base interactions energy: -398.247 where: short stacking energy: -145.840 Base-Backbone interact. energy: 3.340 local terms energy: -141.335581 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -41.982 Dist. restrs. and SS energy: 1.251 (S_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: 68 Temperature: 1.200000 Total energy: -520.204979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.204979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.773469 (E_RNA) where: Base-Base interactions energy: -388.048 where: short stacking energy: -142.442 Base-Backbone interact. energy: 1.750 local terms energy: -134.476118 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.568 (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: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -554.395431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.395431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.466177 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.001 local terms energy: -133.784424 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -10.189 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -50.628 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: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -429.591228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.591228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.804672 (E_RNA) where: Base-Base interactions energy: -310.821 where: short stacking energy: -113.956 Base-Backbone interact. energy: 0.063 local terms energy: -123.046801 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -27.955 Dist. restrs. and SS energy: 4.213 (S_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: 68 Temperature: 1.350000 Total energy: -473.355221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.355221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.737719 (E_RNA) where: Base-Base interactions energy: -351.581 where: short stacking energy: -119.354 Base-Backbone interact. energy: 4.355 local terms energy: -126.512123 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -596.524405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.655096 (E_RNA) where: Base-Base interactions energy: -434.459 where: short stacking energy: -168.454 Base-Backbone interact. energy: -0.000 local terms energy: -164.022662 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -588.602221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.602221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.101082 (E_RNA) where: Base-Base interactions energy: -427.521 where: short stacking energy: -167.611 Base-Backbone interact. energy: -0.004 local terms energy: -161.576646 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -589.363917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.363917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.103810 (E_RNA) where: Base-Base interactions energy: -429.385 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.001 local terms energy: -162.570866 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -27.705 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -587.743795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.743795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.269799 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.001 local terms energy: -153.280784 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.526 (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: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -560.552078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.552078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.936410 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.001 local terms energy: -137.532022 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 0.384 (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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -541.237787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.237787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.319109 (E_RNA) where: Base-Base interactions energy: -398.996 where: short stacking energy: -146.780 Base-Backbone interact. energy: 1.658 local terms energy: -144.981046 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 1.081 (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: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -521.299648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.299648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.877189 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -143.244 Base-Backbone interact. energy: -0.804 local terms energy: -119.099307 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.578 (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: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -565.521802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.521802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.726320 (E_RNA) where: Base-Base interactions energy: -415.713 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.575 local terms energy: -150.027930 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -52.217 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -431.342777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.342777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.174888 (E_RNA) where: Base-Base interactions energy: -332.921 where: short stacking energy: -115.429 Base-Backbone interact. energy: -0.974 local terms energy: -102.280324 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 4.832 (S_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: 69 Temperature: 1.350000 Total energy: -466.920418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.920418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.759363 (E_RNA) where: Base-Base interactions energy: -350.987 where: short stacking energy: -130.363 Base-Backbone interact. energy: -0.047 local terms energy: -118.726026 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -31.331 Dist. restrs. and SS energy: 2.839 (S_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: 70 Temperature: 0.900000 Total energy: -598.495432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.651659 (E_RNA) where: Base-Base interactions energy: -440.911 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.004 local terms energy: -157.736872 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -597.998966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.180303 (E_RNA) where: Base-Base interactions energy: -433.215 where: short stacking energy: -170.391 Base-Backbone interact. energy: -0.001 local terms energy: -164.963979 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.181 (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: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -586.471825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.722262 (E_RNA) where: Base-Base interactions energy: -424.344 where: short stacking energy: -162.323 Base-Backbone interact. energy: -0.000 local terms energy: -162.377671 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -586.520050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.520050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.834476 (E_RNA) where: Base-Base interactions energy: -424.300 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.002 local terms energy: -164.362552 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -548.585386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.585386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.338195 (E_RNA) where: Base-Base interactions energy: -401.670 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.073 local terms energy: -147.594693 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.753 (S_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: 70 Temperature: 1.150000 Total energy: -556.934404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.934404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.308375 (E_RNA) where: Base-Base interactions energy: -410.306 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.007 local terms energy: -146.996237 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.374 (S_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: 70 Temperature: 1.200000 Total energy: -562.294090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.294090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.476174 (E_RNA) where: Base-Base interactions energy: -407.537 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.281 local terms energy: -154.657960 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.182 (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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -515.812166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.812166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.319821 (E_RNA) where: Base-Base interactions energy: -375.762 where: short stacking energy: -137.200 Base-Backbone interact. energy: -0.462 local terms energy: -141.096037 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 1.508 (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: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -494.995880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.995880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.083429 (E_RNA) where: Base-Base interactions energy: -356.490 where: short stacking energy: -127.873 Base-Backbone interact. energy: 1.411 local terms energy: -141.004861 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -39.188 Dist. restrs. and SS energy: 1.088 (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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -398.248523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.248523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.126066 (E_RNA) where: Base-Base interactions energy: -301.128 where: short stacking energy: -114.610 Base-Backbone interact. energy: 1.086 local terms energy: -105.084025 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 6.878 (S_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: 71 Temperature: 0.900000 Total energy: -598.043852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.043852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.685855 (E_RNA) where: Base-Base interactions energy: -431.591 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.005 local terms energy: -167.090060 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.642 (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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -594.648917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.648917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.956775 (E_RNA) where: Base-Base interactions energy: -430.528 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.001 local terms energy: -164.445031 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -583.171116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.171116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697433 (E_RNA) where: Base-Base interactions energy: -435.428 where: short stacking energy: -171.818 Base-Backbone interact. energy: -0.001 local terms energy: -148.890640 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -586.613452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.613452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.943922 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.002 local terms energy: -160.577203 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -49.913 Dist. restrs. and SS energy: 0.330 (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: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -545.622599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.622599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.790472 (E_RNA) where: Base-Base interactions energy: -413.730 where: short stacking energy: -159.663 Base-Backbone interact. energy: 1.856 local terms energy: -133.916430 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.168 (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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -576.817931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.993589 (E_RNA) where: Base-Base interactions energy: -422.591 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.028 local terms energy: -154.374051 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.176 (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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -565.875655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.875655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.944196 (E_RNA) where: Base-Base interactions energy: -418.546 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.220 local terms energy: -147.177756 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.069 (S_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: 71 Temperature: 1.250000 Total energy: -514.463590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.463590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.947619 (E_RNA) where: Base-Base interactions energy: -374.005 where: short stacking energy: -145.419 Base-Backbone interact. energy: -0.008 local terms energy: -141.933885 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -37.728 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -495.051498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.051498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.904967 (E_RNA) where: Base-Base interactions energy: -372.104 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.111 local terms energy: -123.690014 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.853 (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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -394.736366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.736366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.794468 (E_RNA) where: Base-Base interactions energy: -293.643 where: short stacking energy: -108.850 Base-Backbone interact. energy: 0.096 local terms energy: -108.247248 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 7.058 (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: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -601.335848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.335848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.617910 (E_RNA) where: Base-Base interactions energy: -439.858 where: short stacking energy: -169.989 Base-Backbone interact. energy: -0.003 local terms energy: -161.757510 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. 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: -599.216912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.216912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337441 (E_RNA) where: Base-Base interactions energy: -438.624 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.003 local terms energy: -160.710203 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.121 (S_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: -596.548699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.548699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789670 (E_RNA) where: Base-Base interactions energy: -428.449 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.004 local terms energy: -168.765947 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -592.829167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.829167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.057078 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.002 local terms energy: -160.895785 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.228 (S_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: 72 Temperature: 1.100000 Total energy: -580.367328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.367328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945638 (E_RNA) where: Base-Base interactions energy: -422.838 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.002 local terms energy: -158.105714 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.578 (S_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: -538.963457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.963457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.397654 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -150.744 Base-Backbone interact. energy: -0.031 local terms energy: -131.694862 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -510.122760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.122760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.338138 (E_RNA) where: Base-Base interactions energy: -376.645 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.303 local terms energy: -134.389960 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 1.215 (S_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: 72 Temperature: 1.250000 Total energy: -545.814521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.814521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.712199 (E_RNA) where: Base-Base interactions energy: -409.275 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.011 local terms energy: -137.426093 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.898 (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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -420.590555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.590555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.459600 (E_RNA) where: Base-Base interactions energy: -311.690 where: short stacking energy: -124.853 Base-Backbone interact. energy: 0.410 local terms energy: -115.179309 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -479.632297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.632297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058534 (E_RNA) where: Base-Base interactions energy: -356.700 where: short stacking energy: -129.647 Base-Backbone interact. energy: -0.314 local terms energy: -124.043929 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -603.106056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.106056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.189534 (E_RNA) where: Base-Base interactions energy: -433.122 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.001 local terms energy: -170.067088 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.083 (S_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: 73 Temperature: 0.950000 Total energy: -597.627370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.933318 (E_RNA) where: Base-Base interactions energy: -432.606 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.157 local terms energy: -165.171027 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -586.687715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.687715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.945370 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.130 local terms energy: -153.430897 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.258 (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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -585.650231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.650231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.091712 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.042 local terms energy: -154.235551 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 0.441 (S_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: 73 Temperature: 1.100000 Total energy: -578.841952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.841952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018170 (E_RNA) where: Base-Base interactions energy: -424.459 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.003 local terms energy: -154.556492 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.176 (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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -544.533309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.533309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.112067 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.066 local terms energy: -141.875856 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -510.446521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.446521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.084816 (E_RNA) where: Base-Base interactions energy: -377.816 where: short stacking energy: -137.057 Base-Backbone interact. energy: -1.453 local terms energy: -131.815173 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.638 (S_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: 73 Temperature: 1.250000 Total energy: -548.577124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.577124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.025353 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -157.987 Base-Backbone interact. energy: -0.001 local terms energy: -135.936374 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -45.583 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -439.954034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.954034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.891940 (E_RNA) where: Base-Base interactions energy: -336.889 where: short stacking energy: -121.162 Base-Backbone interact. energy: 5.024 local terms energy: -112.027005 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -28.814 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -488.044293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.044293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.968638 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -137.837 Base-Backbone interact. energy: 4.129 local terms energy: -129.642342 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.924 (S_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: 74 Temperature: 0.900000 Total energy: -592.123253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.123253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.483417 (E_RNA) where: Base-Base interactions energy: -433.922 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.128 local terms energy: -158.433084 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -598.657807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.657807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.870539 (E_RNA) where: Base-Base interactions energy: -438.617 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.003 local terms energy: -160.250200 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.213 (S_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: 74 Temperature: 1.000000 Total energy: -583.808658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.808658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.924200 (E_RNA) where: Base-Base interactions energy: -427.388 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.002 local terms energy: -156.573633 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -575.245967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.245967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.489080 (E_RNA) where: Base-Base interactions energy: -420.699 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.009 local terms energy: -154.780766 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: 0.243 (S_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: 74 Temperature: 1.100000 Total energy: -590.217434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.217434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.835376 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.004 local terms energy: -162.902522 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.618 (S_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: -540.132955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.132955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.462762 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -150.361 Base-Backbone interact. energy: 0.956 local terms energy: -145.609952 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 0.330 (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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -555.231294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.843983 (E_RNA) where: Base-Base interactions energy: -414.048 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.006 local terms energy: -141.790368 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: 0.613 (S_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: 74 Temperature: 1.250000 Total energy: -488.375374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.375374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.103186 (E_RNA) where: Base-Base interactions energy: -363.905 where: short stacking energy: -132.026 Base-Backbone interact. energy: -0.082 local terms energy: -126.116392 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -498.858554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.858554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.816286 (E_RNA) where: Base-Base interactions energy: -374.351 where: short stacking energy: -139.386 Base-Backbone interact. energy: -1.154 local terms energy: -124.311502 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -409.978449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.978449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.287768 (E_RNA) where: Base-Base interactions energy: -310.062 where: short stacking energy: -102.432 Base-Backbone interact. energy: 1.336 local terms energy: -109.562335 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 8.309 (S_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: 75 Temperature: 0.900000 Total energy: -600.722303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.722303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.051185 (E_RNA) where: Base-Base interactions energy: -435.579 where: short stacking energy: -167.416 Base-Backbone interact. energy: -0.001 local terms energy: -165.472029 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -596.892679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.892679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.288055 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -173.469 Base-Backbone interact. energy: -0.002 local terms energy: -159.660659 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -581.811636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.811636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.103023 (E_RNA) where: Base-Base interactions energy: -429.610 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.240 local terms energy: -152.253599 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.291 (S_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: 75 Temperature: 1.050000 Total energy: -584.126779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.126779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.363982 (E_RNA) where: Base-Base interactions energy: -432.178 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.000 local terms energy: -153.185568 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -572.841123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.841123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.613098 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.000 local terms energy: -153.140048 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.772 (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: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -547.617977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.617977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.742498 (E_RNA) where: Base-Base interactions energy: -411.856 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.123 local terms energy: -135.763509 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 0.125 (S_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: 75 Temperature: 1.200000 Total energy: -533.654049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.654049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.232229 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -152.473 Base-Backbone interact. energy: 4.641 local terms energy: -134.865451 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.578 (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: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -517.697822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.697822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.106509 (E_RNA) where: Base-Base interactions energy: -378.335 where: short stacking energy: -142.628 Base-Backbone interact. energy: -0.783 local terms energy: -138.989041 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.409 (S_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: 75 Temperature: 1.300000 Total energy: -485.406841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.406841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.890529 (E_RNA) where: Base-Base interactions energy: -369.815 where: short stacking energy: -140.624 Base-Backbone interact. energy: 0.726 local terms energy: -119.801766 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -36.774 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -397.139650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.139650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.337922 (E_RNA) where: Base-Base interactions energy: -286.991 where: short stacking energy: -108.052 Base-Backbone interact. energy: 0.642 local terms energy: -115.989823 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -26.239 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: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -600.400756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.400756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.533835 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.157 local terms energy: -170.664539 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -592.996531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.996531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.138977 (E_RNA) where: Base-Base interactions energy: -436.799 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.002 local terms energy: -156.337877 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -590.583148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.583148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.843729 (E_RNA) where: Base-Base interactions energy: -435.544 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.000 local terms energy: -155.299068 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.261 (S_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: 76 Temperature: 1.050000 Total energy: -577.436397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.436397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.957425 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.001 local terms energy: -148.568857 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -567.131074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.131074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.300927 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -165.046 Base-Backbone interact. energy: -0.007 local terms energy: -147.105907 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.170 (S_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: 76 Temperature: 1.150000 Total energy: -552.758819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.758819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248985 (E_RNA) where: Base-Base interactions energy: -406.475 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.577 local terms energy: -146.197236 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.490 (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: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -531.894037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.894037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.527083 (E_RNA) where: Base-Base interactions energy: -393.838 where: short stacking energy: -151.900 Base-Backbone interact. energy: 0.342 local terms energy: -139.030962 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.633 (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: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -511.431051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.431051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.780271 (E_RNA) where: Base-Base interactions energy: -380.457 where: short stacking energy: -144.441 Base-Backbone interact. energy: -0.491 local terms energy: -130.832835 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.349 (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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -488.228038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.228038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.827352 (E_RNA) where: Base-Base interactions energy: -372.303 where: short stacking energy: -130.299 Base-Backbone interact. energy: 1.994 local terms energy: -118.518378 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -405.782857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.782857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.761248 (E_RNA) where: Base-Base interactions energy: -304.850 where: short stacking energy: -104.245 Base-Backbone interact. energy: -0.014 local terms energy: -104.896926 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -24.555 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: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -597.125047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.207087 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.280 local terms energy: -166.033774 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -595.670954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.670954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.899757 (E_RNA) where: Base-Base interactions energy: -436.195 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.001 local terms energy: -159.703540 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.229 (S_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: -589.967219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.967219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.207896 (E_RNA) where: Base-Base interactions energy: -431.530 where: short stacking energy: -165.453 Base-Backbone interact. energy: -0.000 local terms energy: -159.758749 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -586.395501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.662952 (E_RNA) where: Base-Base interactions energy: -426.847 where: short stacking energy: -162.402 Base-Backbone interact. energy: -0.123 local terms energy: -159.692852 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.267 (S_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: 77 Temperature: 1.100000 Total energy: -581.749925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.749925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.124116 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.002 local terms energy: -156.036478 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.374 (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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -556.724664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.873167 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -155.262 Base-Backbone interact. energy: -0.821 local terms energy: -145.009100 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -529.374067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.374067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.551844 (E_RNA) where: Base-Base interactions energy: -390.684 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.023 local terms energy: -139.844591 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -509.581649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.581649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.535743 (E_RNA) where: Base-Base interactions energy: -371.483 where: short stacking energy: -146.996 Base-Backbone interact. energy: 0.490 local terms energy: -139.543266 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.954 (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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -499.592207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.592207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.339142 (E_RNA) where: Base-Base interactions energy: -373.932 where: short stacking energy: -138.748 Base-Backbone interact. energy: -1.381 local terms energy: -126.025544 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -39.530 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: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -407.978052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.978052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.604877 (E_RNA) where: Base-Base interactions energy: -316.350 where: short stacking energy: -112.112 Base-Backbone interact. energy: 1.745 local terms energy: -96.999613 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 3.627 (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: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -606.055782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.055782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.270039 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.001 local terms energy: -166.306571 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.214 (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: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -591.239032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.239032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.371563 (E_RNA) where: Base-Base interactions energy: -432.597 where: short stacking energy: -166.914 Base-Backbone interact. energy: -0.002 local terms energy: -158.772449 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -589.625522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.625522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.805279 (E_RNA) where: Base-Base interactions energy: -432.334 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.002 local terms energy: -157.469529 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -579.389600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725284 (E_RNA) where: Base-Base interactions energy: -419.669 where: short stacking energy: -158.932 Base-Backbone interact. energy: -0.242 local terms energy: -159.813802 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.336 (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: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -569.942910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.131823 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -163.270 Base-Backbone interact. energy: -0.003 local terms energy: -145.082407 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.189 (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: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -564.076856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512956 (E_RNA) where: Base-Base interactions energy: -408.292 where: short stacking energy: -154.065 Base-Backbone interact. energy: -0.001 local terms energy: -156.219763 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.436 (S_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: 78 Temperature: 1.200000 Total energy: -511.651338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.651338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.111366 (E_RNA) where: Base-Base interactions energy: -385.547 where: short stacking energy: -143.007 Base-Backbone interact. energy: 0.238 local terms energy: -126.801567 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -17.146 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 0.460 (S_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: 78 Temperature: 1.250000 Total energy: -521.908965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.908965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.596887 (E_RNA) where: Base-Base interactions energy: -389.840 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.064 local terms energy: -132.692733 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.688 (S_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: 78 Temperature: 1.300000 Total energy: -506.984254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.984254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.446787 (E_RNA) where: Base-Base interactions energy: -388.598 where: short stacking energy: -146.440 Base-Backbone interact. energy: 4.391 local terms energy: -123.240119 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.463 (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: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -428.402233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.402233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.225124 (E_RNA) where: Base-Base interactions energy: -323.157 where: short stacking energy: -109.115 Base-Backbone interact. energy: 0.322 local terms energy: -107.389669 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -25.061 Dist. restrs. and SS energy: 1.823 (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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -599.406431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.406431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.567846 (E_RNA) where: Base-Base interactions energy: -434.045 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.003 local terms energy: -165.519287 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.161 (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: 79 Temperature: 0.950000 Total energy: -593.987218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.987218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.177961 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -170.496 Base-Backbone interact. energy: -0.001 local terms energy: -158.382672 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -581.041096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.381966 (E_RNA) where: Base-Base interactions energy: -429.798 where: short stacking energy: -169.654 Base-Backbone interact. energy: -0.000 local terms energy: -151.822887 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -583.144456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.144456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.441220 (E_RNA) where: Base-Base interactions energy: -421.032 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.000 local terms energy: -163.304129 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -569.637098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.637098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.848670 (E_RNA) where: Base-Base interactions energy: -421.907 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.005 local terms energy: -148.362840 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -568.799022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.799022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.126241 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -163.226 Base-Backbone interact. energy: -0.127 local terms energy: -149.152330 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.327 (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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -530.689114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.689114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.981234 (E_RNA) where: Base-Base interactions energy: -395.274 where: short stacking energy: -149.881 Base-Backbone interact. energy: 1.365 local terms energy: -137.072356 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.292 (S_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: 79 Temperature: 1.250000 Total energy: -504.852479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.852479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.511854 (E_RNA) where: Base-Base interactions energy: -372.444 where: short stacking energy: -138.805 Base-Backbone interact. energy: -1.258 local terms energy: -131.809680 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.659 (S_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: 79 Temperature: 1.300000 Total energy: -513.499846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.499846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.811705 (E_RNA) where: Base-Base interactions energy: -388.494 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.758 local terms energy: -124.560516 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.312 (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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -409.474002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.474002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.662195 (E_RNA) where: Base-Base interactions energy: -313.332 where: short stacking energy: -107.247 Base-Backbone interact. energy: 1.421 local terms energy: -101.750816 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -599.520226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.520226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.896069 (E_RNA) where: Base-Base interactions energy: -433.994 where: short stacking energy: -168.260 Base-Backbone interact. energy: -0.003 local terms energy: -165.898806 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.376 (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: 80 Temperature: 0.950000 Total energy: -587.386963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.386963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712003 (E_RNA) where: Base-Base interactions energy: -429.491 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.002 local terms energy: -158.292100 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -580.538777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.538777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.821793 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -160.617 Base-Backbone interact. energy: 0.399 local terms energy: -157.339426 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -584.882398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.882398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.053112 (E_RNA) where: Base-Base interactions energy: -424.463 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.281 local terms energy: -160.309965 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.171 (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: 80 Temperature: 1.100000 Total energy: -577.171567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.171567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668802 (E_RNA) where: Base-Base interactions energy: -427.185 where: short stacking energy: -166.242 Base-Backbone interact. energy: -0.075 local terms energy: -150.408517 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.497 (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: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -558.341190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.341190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.788770 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -166.611 Base-Backbone interact. energy: -0.041 local terms energy: -137.684619 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.448 (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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -529.913753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.913753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.421416 (E_RNA) where: Base-Base interactions energy: -391.968 where: short stacking energy: -152.459 Base-Backbone interact. energy: 1.117 local terms energy: -139.570531 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -493.751735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.751735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.137449 (E_RNA) where: Base-Base interactions energy: -368.383 where: short stacking energy: -134.222 Base-Backbone interact. energy: 1.775 local terms energy: -128.529365 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 1.386 (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: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -437.828618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.828618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.651887 (E_RNA) where: Base-Base interactions energy: -325.027 where: short stacking energy: -117.912 Base-Backbone interact. energy: 2.394 local terms energy: -118.018565 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 2.823 (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: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -509.570527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.570527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.491619 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -140.280 Base-Backbone interact. energy: -0.465 local terms energy: -120.482935 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -9.044 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -43.660 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: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -602.574348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.574348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.633062 (E_RNA) where: Base-Base interactions energy: -440.189 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.001 local terms energy: -162.442701 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. 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: -588.420562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.420562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.707364 (E_RNA) where: Base-Base interactions energy: -424.020 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.003 local terms energy: -165.206217 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -580.469741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.469741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.825047 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -168.326 Base-Backbone interact. energy: -0.001 local terms energy: -150.883886 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.355 (S_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: 81 Temperature: 1.050000 Total energy: -576.318765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.318765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.447183 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.003 local terms energy: -149.647580 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -573.831962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985260 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.368 local terms energy: -155.583019 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.153 (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: 81 Temperature: 1.150000 Total energy: -551.759973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.759973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.898972 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -164.664 Base-Backbone interact. energy: -0.001 local terms energy: -133.760898 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.139 (S_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: 81 Temperature: 1.200000 Total energy: -524.189920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.189920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.437521 (E_RNA) where: Base-Base interactions energy: -385.239 where: short stacking energy: -143.497 Base-Backbone interact. energy: 0.323 local terms energy: -139.521673 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.248 (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: 81 Temperature: 1.250000 Total energy: -479.159370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.159370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.582111 (E_RNA) where: Base-Base interactions energy: -364.603 where: short stacking energy: -135.402 Base-Backbone interact. energy: -0.116 local terms energy: -116.863126 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -419.743939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.743939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.019648 (E_RNA) where: Base-Base interactions energy: -317.358 where: short stacking energy: -117.009 Base-Backbone interact. energy: 1.309 local terms energy: -110.970565 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 7.276 (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: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -522.889195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.889195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.475792 (E_RNA) where: Base-Base interactions energy: -389.281 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.231 local terms energy: -133.963271 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.587 (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: 82 Temperature: 0.900000 Total energy: -594.790468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.790468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.068800 (E_RNA) where: Base-Base interactions energy: -432.022 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.158 local terms energy: -164.596532 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -597.633072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.633072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.924538 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -165.845 Base-Backbone interact. energy: -0.000 local terms energy: -164.241053 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -575.817765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.203845 (E_RNA) where: Base-Base interactions energy: -429.673 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.182 local terms energy: -146.349379 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.386 (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: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -577.225338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.225338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.384035 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.000 local terms energy: -159.077491 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.159 (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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -577.893971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.236198 (E_RNA) where: Base-Base interactions energy: -420.926 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.001 local terms energy: -157.617366 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -574.849338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.849338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.558871 (E_RNA) where: Base-Base interactions energy: -416.129 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.001 local terms energy: -159.428379 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -52.250 Dist. restrs. and SS energy: 0.710 (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: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -517.810951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.810951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.305608 (E_RNA) where: Base-Base interactions energy: -385.957 where: short stacking energy: -143.080 Base-Backbone interact. energy: 1.243 local terms energy: -133.592093 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -477.993569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.993569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.689580 (E_RNA) where: Base-Base interactions energy: -351.693 where: short stacking energy: -121.868 Base-Backbone interact. energy: -1.203 local terms energy: -127.793070 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -35.186 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: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -531.157255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.157255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.517200 (E_RNA) where: Base-Base interactions energy: -406.417 where: short stacking energy: -149.145 Base-Backbone interact. energy: 3.811 local terms energy: -128.911434 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 0.360 (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: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -430.001615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.001615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.676042 (E_RNA) where: Base-Base interactions energy: -345.873 where: short stacking energy: -117.008 Base-Backbone interact. energy: 1.145 local terms energy: -89.948181 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -0.412 tors. eta vs tors. theta energy: -24.412 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -598.218784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.218784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.726894 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -172.317 Base-Backbone interact. energy: -0.168 local terms energy: -168.237151 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -591.681867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.681867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.896634 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.217 local terms energy: -160.178572 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.215 (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: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -581.102542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.102542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.967896 (E_RNA) where: Base-Base interactions energy: -431.335 where: short stacking energy: -168.891 Base-Backbone interact. energy: 0.164 local terms energy: -150.797016 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.865 (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: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -573.509967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.509967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.985804 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -166.638 Base-Backbone interact. energy: -0.011 local terms energy: -144.559902 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.476 (S_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: 83 Temperature: 1.100000 Total energy: -573.666146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.666146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.936810 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.007 local terms energy: -145.717493 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.271 (S_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: 83 Temperature: 1.150000 Total energy: -540.748186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.748186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591603 (E_RNA) where: Base-Base interactions energy: -394.390 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.611 local terms energy: -146.590597 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.843 (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: 83 Temperature: 1.200000 Total energy: -567.759414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.759414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.096786 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -157.188 Base-Backbone interact. energy: -0.003 local terms energy: -159.910987 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.337 (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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -523.914686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.914686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.506644 (E_RNA) where: Base-Base interactions energy: -395.931 where: short stacking energy: -150.888 Base-Backbone interact. energy: 5.794 local terms energy: -134.370463 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 0.592 (S_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: 83 Temperature: 1.300000 Total energy: -480.406014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.406014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.824466 (E_RNA) where: Base-Base interactions energy: -348.513 where: short stacking energy: -120.998 Base-Backbone interact. energy: -0.008 local terms energy: -135.303166 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -38.726 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -413.457500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.457500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.908089 (E_RNA) where: Base-Base interactions energy: -321.332 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.217 local terms energy: -98.358233 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -23.132 Dist. restrs. and SS energy: 6.451 (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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -600.673470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.673470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.031267 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.217 local terms energy: -170.720358 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -597.220890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.220890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.514108 (E_RNA) where: Base-Base interactions energy: -434.979 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.291 local terms energy: -162.244878 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.293 (S_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: 84 Temperature: 1.000000 Total energy: -578.513863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.513863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.178089 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -166.259 Base-Backbone interact. energy: -0.001 local terms energy: -154.667705 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -587.431475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.431475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729096 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.001 local terms energy: -151.033734 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.298 (S_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: 84 Temperature: 1.100000 Total energy: -561.417250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.417250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.097575 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.009 local terms energy: -139.741716 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.680 (S_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: 84 Temperature: 1.150000 Total energy: -531.456191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.456191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.664111 (E_RNA) where: Base-Base interactions energy: -389.461 where: short stacking energy: -145.015 Base-Backbone interact. energy: 0.480 local terms energy: -142.683904 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.208 (S_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: 84 Temperature: 1.200000 Total energy: -570.473397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.473397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.986088 (E_RNA) where: Base-Base interactions energy: -417.799 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.010 local terms energy: -153.177448 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.513 (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: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -534.961388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.961388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.451720 (E_RNA) where: Base-Base interactions energy: -398.539 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.016 local terms energy: -136.896827 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.490 (S_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: 84 Temperature: 1.300000 Total energy: -510.517757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.517757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.437249 (E_RNA) where: Base-Base interactions energy: -374.981 where: short stacking energy: -144.962 Base-Backbone interact. energy: -0.296 local terms energy: -136.160351 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -43.021 Dist. restrs. and SS energy: 0.919 (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: 84 Temperature: 1.350000 Total energy: -423.664906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.664906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.303894 (E_RNA) where: Base-Base interactions energy: -310.256 where: short stacking energy: -108.465 Base-Backbone interact. energy: 0.629 local terms energy: -115.676401 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 1.639 (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: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -606.638564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.638564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800890 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.041 local terms energy: -167.533731 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -28.414 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -594.272340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.272340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508663 (E_RNA) where: Base-Base interactions energy: -439.839 where: short stacking energy: -169.591 Base-Backbone interact. energy: -0.002 local terms energy: -154.667660 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -591.517096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.517096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927981 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -168.696 Base-Backbone interact. energy: -0.001 local terms energy: -160.875141 where: bonds (distance) C4'-P energy: -31.003 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -582.846040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.846040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915865 (E_RNA) where: Base-Base interactions energy: -419.813 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.501 local terms energy: -162.601765 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.070 (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: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -577.679087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433651 (E_RNA) where: Base-Base interactions energy: -422.915 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.249 local terms energy: -155.269098 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.755 (S_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: 85 Temperature: 1.150000 Total energy: -566.312460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.312460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673274 (E_RNA) where: Base-Base interactions energy: -418.528 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.001 local terms energy: -148.144570 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.361 (S_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: 85 Temperature: 1.200000 Total energy: -521.701460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.701460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.155313 (E_RNA) where: Base-Base interactions energy: -382.453 where: short stacking energy: -146.808 Base-Backbone interact. energy: 3.547 local terms energy: -143.248829 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -40.444 Dist. restrs. and SS energy: 0.454 (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: 85 Temperature: 1.250000 Total energy: -518.808745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.808745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.605365 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -142.714 Base-Backbone interact. energy: 0.311 local terms energy: -136.459744 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 2.797 (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: 85 Temperature: 1.300000 Total energy: -528.594596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.594596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.551674 (E_RNA) where: Base-Base interactions energy: -396.204 where: short stacking energy: -146.097 Base-Backbone interact. energy: 0.491 local terms energy: -133.838882 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -423.748810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.748810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.542084 (E_RNA) where: Base-Base interactions energy: -327.632 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.048 local terms energy: -98.862274 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -30.435 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -602.186882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.186882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.558465 (E_RNA) where: Base-Base interactions energy: -435.528 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.003 local terms energy: -167.027904 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.372 (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: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -590.359926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.359926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469414 (E_RNA) where: Base-Base interactions energy: -441.530 where: short stacking energy: -175.216 Base-Backbone interact. energy: 0.212 local terms energy: -150.995295 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -582.100149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.100149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.704860 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -165.284 Base-Backbone interact. energy: 0.186 local terms energy: -157.277442 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.605 (S_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: 86 Temperature: 1.050000 Total energy: -582.210131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.369049 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -164.422 Base-Backbone interact. energy: -0.000 local terms energy: -155.112249 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.159 (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: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -574.372106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.372106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639944 (E_RNA) where: Base-Base interactions energy: -416.587 where: short stacking energy: -162.999 Base-Backbone interact. energy: 0.024 local terms energy: -158.076808 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.268 (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: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -564.348705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.348705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.733913 (E_RNA) where: Base-Base interactions energy: -421.164 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.001 local terms energy: -143.568756 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. 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: -508.222272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.222272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.464851 (E_RNA) where: Base-Base interactions energy: -376.071 where: short stacking energy: -145.427 Base-Backbone interact. energy: -0.736 local terms energy: -132.657452 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 1.243 (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: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -501.762297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.762297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.072348 (E_RNA) where: Base-Base interactions energy: -383.436 where: short stacking energy: -136.724 Base-Backbone interact. energy: -0.599 local terms energy: -118.037727 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.310 (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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -526.079300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.079300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.909592 (E_RNA) where: Base-Base interactions energy: -393.874 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.037 local terms energy: -132.998327 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -423.428767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.428767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.733960 (E_RNA) where: Base-Base interactions energy: -327.551 where: short stacking energy: -124.042 Base-Backbone interact. energy: 1.923 local terms energy: -99.106169 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -29.472 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: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -603.387784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.387784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.610477 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.001 local terms energy: -162.051927 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -589.573035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.573035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.757036 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.157 local terms energy: -157.056759 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -592.965037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.965037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.453839 (E_RNA) where: Base-Base interactions energy: -428.344 where: short stacking energy: -165.392 Base-Backbone interact. energy: -0.001 local terms energy: -166.314769 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -583.973111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.973111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.145552 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -165.562 Base-Backbone interact. energy: -0.212 local terms energy: -154.625220 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.172 (S_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: 87 Temperature: 1.100000 Total energy: -564.016165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.016165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350004 (E_RNA) where: Base-Base interactions energy: -416.592 where: short stacking energy: -153.790 Base-Backbone interact. energy: -0.174 local terms energy: -147.584094 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.334 (S_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: 87 Temperature: 1.150000 Total energy: -557.735267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.735267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.302203 (E_RNA) where: Base-Base interactions energy: -415.278 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.253 local terms energy: -142.770577 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. 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: -510.493643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.493643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.737200 (E_RNA) where: Base-Base interactions energy: -380.111 where: short stacking energy: -137.055 Base-Backbone interact. energy: -0.555 local terms energy: -132.070542 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -36.990 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: 87 Temperature: 1.250000 Total energy: -521.125758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.125758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.432080 (E_RNA) where: Base-Base interactions energy: -393.996 where: short stacking energy: -148.506 Base-Backbone interact. energy: -0.150 local terms energy: -127.286689 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -486.958638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.958638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.143467 (E_RNA) where: Base-Base interactions energy: -358.334 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.640 local terms energy: -129.169035 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 1.185 (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: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -442.805366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.805366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.166029 (E_RNA) where: Base-Base interactions energy: -334.573 where: short stacking energy: -119.244 Base-Backbone interact. energy: 1.113 local terms energy: -110.706100 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -34.932 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: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -596.602274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.602274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.965012 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -168.504 Base-Backbone interact. energy: -0.001 local terms energy: -165.329140 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.363 (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: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -595.984725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.984725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482863 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.001 local terms energy: -168.544587 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -577.104796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.104796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.313268 (E_RNA) where: Base-Base interactions energy: -422.411 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -154.901167 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.208 (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: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -586.235923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.235923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.801704 (E_RNA) where: Base-Base interactions energy: -422.846 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.243 local terms energy: -163.761957 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -573.166187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.465928 (E_RNA) where: Base-Base interactions energy: -432.284 where: short stacking energy: -162.958 Base-Backbone interact. energy: -0.005 local terms energy: -141.177182 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.300 (S_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: 88 Temperature: 1.150000 Total energy: -561.479988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.479988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.845484 (E_RNA) where: Base-Base interactions energy: -420.256 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.001 local terms energy: -141.588081 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.365 (S_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: 88 Temperature: 1.200000 Total energy: -521.087597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.087597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.988485 (E_RNA) where: Base-Base interactions energy: -378.432 where: short stacking energy: -143.550 Base-Backbone interact. energy: 0.789 local terms energy: -144.344849 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -40.488 Dist. restrs. and SS energy: 0.901 (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: 88 Temperature: 1.250000 Total energy: -487.640934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.640934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.172514 (E_RNA) where: Base-Base interactions energy: -360.234 where: short stacking energy: -132.179 Base-Backbone interact. energy: -0.073 local terms energy: -128.865225 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -496.890328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.890328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.767317 (E_RNA) where: Base-Base interactions energy: -369.251 where: short stacking energy: -136.860 Base-Backbone interact. energy: 2.808 local terms energy: -132.324406 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -38.263 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -452.762889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.762889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.367619 (E_RNA) where: Base-Base interactions energy: -323.947 where: short stacking energy: -118.466 Base-Backbone interact. energy: 0.853 local terms energy: -130.274152 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.605 (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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -595.809127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.809127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.129607 (E_RNA) where: Base-Base interactions energy: -435.949 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.000 local terms energy: -160.179958 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -34.885 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.320 (S_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: 89 Temperature: 0.950000 Total energy: -586.527379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.661878 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -168.074 Base-Backbone interact. energy: 0.303 local terms energy: -150.734305 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.134 (S_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: 89 Temperature: 1.000000 Total energy: -583.772836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.772836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062855 (E_RNA) where: Base-Base interactions energy: -425.442 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.001 local terms energy: -158.619813 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -52.673 Dist. restrs. and SS energy: 0.290 (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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -582.009492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.123113 (E_RNA) where: Base-Base interactions energy: -425.452 where: short stacking energy: -165.517 Base-Backbone interact. energy: -0.001 local terms energy: -156.670508 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -580.494560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.494560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.716008 (E_RNA) where: Base-Base interactions energy: -420.169 where: short stacking energy: -162.026 Base-Backbone interact. energy: -0.753 local terms energy: -159.794384 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.221 (S_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: 89 Temperature: 1.150000 Total energy: -560.441473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.441473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.864918 (E_RNA) where: Base-Base interactions energy: -409.781 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.003 local terms energy: -151.080820 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.423 (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: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -545.138326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.138326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.437835 (E_RNA) where: Base-Base interactions energy: -408.140 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.029 local terms energy: -137.269541 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -506.043416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.043416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.734547 (E_RNA) where: Base-Base interactions energy: -381.719 where: short stacking energy: -140.811 Base-Backbone interact. energy: 3.338 local terms energy: -128.352920 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.691 (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: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -471.436889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.436889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.558921 (E_RNA) where: Base-Base interactions energy: -347.672 where: short stacking energy: -138.343 Base-Backbone interact. energy: -0.255 local terms energy: -128.631822 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -41.597 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: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -496.110071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.110071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.935249 (E_RNA) where: Base-Base interactions energy: -364.934 where: short stacking energy: -140.214 Base-Backbone interact. energy: -0.635 local terms energy: -132.367039 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -39.459 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -587.155065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.155065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.314673 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.001 local terms energy: -158.695228 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -600.936465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.936465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.141776 (E_RNA) where: Base-Base interactions energy: -441.385 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.001 local terms energy: -160.984543 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -592.696759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.696759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.157480 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.001 local terms energy: -160.618471 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.461 (S_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: 90 Temperature: 1.050000 Total energy: -589.630130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.630130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068886 (E_RNA) where: Base-Base interactions energy: -421.264 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.002 local terms energy: -168.803573 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.439 (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: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -574.592925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.023271 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.002 local terms energy: -146.712674 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -563.165569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.165569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.912189 (E_RNA) where: Base-Base interactions energy: -411.201 where: short stacking energy: -157.347 Base-Backbone interact. energy: -0.159 local terms energy: -152.552828 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: 0.747 (S_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: 90 Temperature: 1.200000 Total energy: -553.954536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.954536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.782582 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.002 local terms energy: -147.358363 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.828 (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: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -505.809885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.809885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.184568 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -136.587 Base-Backbone interact. energy: -0.495 local terms energy: -128.549067 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.375 (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: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -498.679256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.679256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.645626 (E_RNA) where: Base-Base interactions energy: -367.040 where: short stacking energy: -142.090 Base-Backbone interact. energy: 0.107 local terms energy: -133.713109 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 1.966 (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: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -521.413616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.413616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.959287 (E_RNA) where: Base-Base interactions energy: -379.286 where: short stacking energy: -140.785 Base-Backbone interact. energy: 1.142 local terms energy: -143.815713 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -608.127447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.127447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.486217 (E_RNA) where: Base-Base interactions energy: -443.427 where: short stacking energy: -173.072 Base-Backbone interact. energy: -0.001 local terms energy: -165.058393 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.359 (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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -591.956921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.956921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.271614 (E_RNA) where: Base-Base interactions energy: -433.082 where: short stacking energy: -170.838 Base-Backbone interact. energy: -0.005 local terms energy: -159.184169 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.315 (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: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -598.004399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.004399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.359677 (E_RNA) where: Base-Base interactions energy: -437.782 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.004 local terms energy: -160.573620 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -586.481399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.481399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.444303 (E_RNA) where: Base-Base interactions energy: -419.419 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.006 local terms energy: -168.300483 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -577.641619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.641619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.126393 (E_RNA) where: Base-Base interactions energy: -429.415 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.640 local terms energy: -148.071511 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.485 (S_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: 91 Temperature: 1.150000 Total energy: -567.964992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.964992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.214005 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.000 local terms energy: -150.945887 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.249 (S_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: 91 Temperature: 1.200000 Total energy: -559.208553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.208553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.189837 (E_RNA) where: Base-Base interactions energy: -408.092 where: short stacking energy: -145.420 Base-Backbone interact. energy: -0.002 local terms energy: -152.096166 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.981 (S_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: 91 Temperature: 1.250000 Total energy: -505.341064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.341064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275281 (E_RNA) where: Base-Base interactions energy: -390.664 where: short stacking energy: -145.396 Base-Backbone interact. energy: 0.073 local terms energy: -115.684603 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -38.484 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: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -514.290145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.290145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.624042 (E_RNA) where: Base-Base interactions energy: -379.837 where: short stacking energy: -139.774 Base-Backbone interact. energy: 0.335 local terms energy: -135.121783 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.334 (S_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: 91 Temperature: 1.350000 Total energy: -549.238557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.238557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.597387 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.001 local terms energy: -139.709714 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -597.626176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.626176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800702 (E_RNA) where: Base-Base interactions energy: -435.757 where: short stacking energy: -164.558 Base-Backbone interact. energy: -0.004 local terms energy: -162.039756 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.175 (S_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: 92 Temperature: 0.950000 Total energy: -590.764220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.764220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147071 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.002 local terms energy: -165.515119 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -590.824563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.824563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.445466 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.607 local terms energy: -163.659537 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -573.538644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.538644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.963220 (E_RNA) where: Base-Base interactions energy: -427.563 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.001 local terms energy: -146.398684 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -45.825 Dist. restrs. and SS energy: 0.425 (S_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: 92 Temperature: 1.100000 Total energy: -584.107532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.107532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.342265 (E_RNA) where: Base-Base interactions energy: -430.371 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.000 local terms energy: -153.971367 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.235 (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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -568.955269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.955269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.432867 (E_RNA) where: Base-Base interactions energy: -409.855 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.156 local terms energy: -159.421558 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.478 (S_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: 92 Temperature: 1.200000 Total energy: -563.541397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.541397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060448 (E_RNA) where: Base-Base interactions energy: -412.900 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.002 local terms energy: -151.158441 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.519 (S_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: -503.906936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.906936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.546860 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -138.289 Base-Backbone interact. energy: 0.501 local terms energy: -150.465150 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -42.734 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: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -554.401166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.401166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.605623 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.006 local terms energy: -144.460552 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -495.839641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.839641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.624351 (E_RNA) where: Base-Base interactions energy: -383.530 where: short stacking energy: -142.762 Base-Backbone interact. energy: 1.109 local terms energy: -114.203529 where: bonds (distance) C4'-P energy: -7.469 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -37.653 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -602.679246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.679246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.224595 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -170.450 Base-Backbone interact. energy: -0.002 local terms energy: -165.817614 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -34.613 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.545 (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: 93 Temperature: 0.950000 Total energy: -596.655701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.655701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.700029 (E_RNA) where: Base-Base interactions energy: -439.464 where: short stacking energy: -170.768 Base-Backbone interact. energy: -0.163 local terms energy: -157.073246 where: bonds (distance) C4'-P energy: -29.238 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.044 (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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -585.252270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.252270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.626885 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.001 local terms energy: -157.093896 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.375 (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: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -579.208955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.208955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.464067 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.008 local terms energy: -155.129011 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -573.480243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.480243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.558343 (E_RNA) where: Base-Base interactions energy: -421.678 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.042 local terms energy: -151.838518 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.078 (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: 93 Temperature: 1.150000 Total energy: -547.969236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.969236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.204873 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.005 local terms energy: -136.942674 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.236 (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: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -570.421476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.421476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.679488 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -162.137 Base-Backbone interact. energy: -0.002 local terms energy: -146.709808 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.258 (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: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -552.818738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.818738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.149757 (E_RNA) where: Base-Base interactions energy: -403.214 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.164 local terms energy: -150.772113 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 1.331 (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: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -481.928667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.928667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.265696 (E_RNA) where: Base-Base interactions energy: -355.469 where: short stacking energy: -122.305 Base-Backbone interact. energy: -0.360 local terms energy: -129.436254 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -35.437 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -484.572442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.572442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.767670 (E_RNA) where: Base-Base interactions energy: -359.892 where: short stacking energy: -134.706 Base-Backbone interact. energy: 0.240 local terms energy: -128.116299 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 3.195 (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: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -601.209336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.209336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.488033 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.001 local terms energy: -170.384191 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.279 (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: 94 Temperature: 0.950000 Total energy: -595.216732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.613428 (E_RNA) where: Base-Base interactions energy: -429.832 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.157 local terms energy: -165.623964 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -53.004 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -587.731624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.731624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.914919 (E_RNA) where: Base-Base interactions energy: -426.022 where: short stacking energy: -168.158 Base-Backbone interact. energy: -0.001 local terms energy: -161.892128 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.183 (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: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -581.303778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.303778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.502949 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.002 local terms energy: -157.220343 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.199 (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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -568.520957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.520957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087158 (E_RNA) where: Base-Base interactions energy: -411.779 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.005 local terms energy: -157.303101 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.176 Dist. restrs. and SS energy: 0.566 (S_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: 94 Temperature: 1.150000 Total energy: -567.442640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.442640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.588773 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.320 local terms energy: -139.900873 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -565.597529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.597529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804037 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.003 local terms energy: -153.233852 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.207 (S_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: 94 Temperature: 1.250000 Total energy: -557.942248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.942248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.696924 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -157.295 Base-Backbone interact. energy: -0.001 local terms energy: -151.646422 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.755 (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: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -495.018469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.018469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.430542 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -140.000 Base-Backbone interact. energy: -0.509 local terms energy: -125.331441 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -508.963126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.963126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.322205 (E_RNA) where: Base-Base interactions energy: -386.143 where: short stacking energy: -146.337 Base-Backbone interact. energy: 3.429 local terms energy: -126.607367 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -603.814451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.814451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.223650 (E_RNA) where: Base-Base interactions energy: -448.039 where: short stacking energy: -177.157 Base-Backbone interact. energy: -0.588 local terms energy: -155.596640 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.409 (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: 95 Temperature: 0.950000 Total energy: -593.636737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.636737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.096600 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.131 local terms energy: -157.185392 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -50.797 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -588.778495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.778495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.183766 (E_RNA) where: Base-Base interactions energy: -429.753 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.007 local terms energy: -159.423397 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.405 (S_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: 95 Temperature: 1.050000 Total energy: -587.008103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.008103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.354720 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.606 local terms energy: -158.003022 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -566.503509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.624128 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.445 local terms energy: -143.723497 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.121 (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: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -550.970592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.970592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.173389 (E_RNA) where: Base-Base interactions energy: -405.212 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.217 local terms energy: -145.743879 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -44.100 Dist. restrs. and SS energy: 0.203 (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: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -554.000458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.000458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.475019 (E_RNA) where: Base-Base interactions energy: -411.611 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.014 local terms energy: -142.849877 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.475 (S_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: 95 Temperature: 1.250000 Total energy: -542.505382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.505382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.889001 (E_RNA) where: Base-Base interactions energy: -408.797 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.002 local terms energy: -134.090662 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 0.384 (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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -494.323019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.323019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.592397 (E_RNA) where: Base-Base interactions energy: -381.440 where: short stacking energy: -148.532 Base-Backbone interact. energy: 4.020 local terms energy: -121.172460 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -36.602 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -499.991411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.991411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.602303 (E_RNA) where: Base-Base interactions energy: -368.556 where: short stacking energy: -129.493 Base-Backbone interact. energy: 2.791 local terms energy: -134.837560 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.611 (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: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -599.020791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.020791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.168104 (E_RNA) where: Base-Base interactions energy: -435.798 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.292 local terms energy: -163.078437 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.147 (S_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: 96 Temperature: 0.950000 Total energy: -596.613108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.613108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020612 (E_RNA) where: Base-Base interactions energy: -432.843 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.122 local terms energy: -164.056290 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -52.042 Dist. restrs. and SS energy: 0.408 (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: 96 Temperature: 1.000000 Total energy: -586.647609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.647609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.176534 (E_RNA) where: Base-Base interactions energy: -430.951 where: short stacking energy: -168.936 Base-Backbone interact. energy: -0.589 local terms energy: -155.822143 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -599.996851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.996851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.218453 (E_RNA) where: Base-Base interactions energy: -428.552 where: short stacking energy: -161.138 Base-Backbone interact. energy: -0.287 local terms energy: -171.379794 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.222 (S_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: 96 Temperature: 1.100000 Total energy: -575.893755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.893755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.178458 (E_RNA) where: Base-Base interactions energy: -420.572 where: short stacking energy: -159.802 Base-Backbone interact. energy: -0.001 local terms energy: -156.500817 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -565.734412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.734412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.073548 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -164.475 Base-Backbone interact. energy: -0.002 local terms energy: -140.432897 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -565.069692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.069692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.639824 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -161.879 Base-Backbone interact. energy: -0.000 local terms energy: -143.662292 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.570 (S_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: 96 Temperature: 1.250000 Total energy: -551.984025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.984025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.409763 (E_RNA) where: Base-Base interactions energy: -413.031 where: short stacking energy: -158.345 Base-Backbone interact. energy: -0.102 local terms energy: -139.277467 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.426 (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: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -480.798146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.798146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.381101 (E_RNA) where: Base-Base interactions energy: -364.075 where: short stacking energy: -131.740 Base-Backbone interact. energy: 0.184 local terms energy: -117.489892 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -35.662 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: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -483.121555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.121555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.462359 (E_RNA) where: Base-Base interactions energy: -360.870 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.478 local terms energy: -125.114280 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 3.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -601.078311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.078311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.469400 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.124 local terms energy: -169.817825 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.391 (S_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: 97 Temperature: 0.950000 Total energy: -587.548328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.167207 (E_RNA) where: Base-Base interactions energy: -428.178 where: short stacking energy: -163.471 Base-Backbone interact. energy: -0.011 local terms energy: -159.978708 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.619 (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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -591.438280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.438280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796576 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -164.754639 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.358 (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: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -586.231547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.231547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.474358 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.124 local terms energy: -158.261649 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.243 (S_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: 97 Temperature: 1.100000 Total energy: -567.035398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.035398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.370861 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.000 local terms energy: -151.680359 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.335 (S_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: 97 Temperature: 1.150000 Total energy: -566.320961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.320961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407389 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.001 local terms energy: -141.302055 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.086 (S_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: 97 Temperature: 1.200000 Total energy: -553.817805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.817805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.995576 (E_RNA) where: Base-Base interactions energy: -412.408 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.010 local terms energy: -142.777401 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -556.998368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.998368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.491660 (E_RNA) where: Base-Base interactions energy: -405.954 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.046 local terms energy: -151.491398 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -479.859588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.859588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.310665 (E_RNA) where: Base-Base interactions energy: -355.257 where: short stacking energy: -129.804 Base-Backbone interact. energy: -0.335 local terms energy: -131.719205 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -427.664598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.664598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.575568 (E_RNA) where: Base-Base interactions energy: -314.464 where: short stacking energy: -111.684 Base-Backbone interact. energy: -0.798 local terms energy: -117.313342 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 4.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -611.001902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.001902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.135262 (E_RNA) where: Base-Base interactions energy: -443.154 where: short stacking energy: -173.976 Base-Backbone interact. energy: -0.042 local terms energy: -167.939504 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -50.919 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. 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: -596.493662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.493662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.809404 (E_RNA) where: Base-Base interactions energy: -433.996 where: short stacking energy: -172.012 Base-Backbone interact. energy: -0.005 local terms energy: -163.600742 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -589.224364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.224364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.490903 (E_RNA) where: Base-Base interactions energy: -432.687 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.004 local terms energy: -156.799451 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.267 (S_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: 98 Temperature: 1.050000 Total energy: -585.986917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168020 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.656 local terms energy: -157.872212 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.181 (S_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: 98 Temperature: 1.100000 Total energy: -574.130757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.344102 (E_RNA) where: Base-Base interactions energy: -427.547 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.014 local terms energy: -146.783286 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.213 (S_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: 98 Temperature: 1.150000 Total energy: -553.648163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293522 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -154.922 Base-Backbone interact. energy: -0.127 local terms energy: -148.025417 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.645 (S_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: 98 Temperature: 1.200000 Total energy: -566.006094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.006094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.492524 (E_RNA) where: Base-Base interactions energy: -417.428 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.000 local terms energy: -149.064248 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -552.620007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.620007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.331778 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.004 local terms energy: -145.010507 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.712 (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: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -485.889233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.889233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.041132 (E_RNA) where: Base-Base interactions energy: -346.209 where: short stacking energy: -130.503 Base-Backbone interact. energy: 2.966 local terms energy: -143.797917 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 1.152 (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: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -451.682025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.682025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.701017 (E_RNA) where: Base-Base interactions energy: -352.684 where: short stacking energy: -125.788 Base-Backbone interact. energy: 3.225 local terms energy: -106.241656 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 4.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -603.964490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.964490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.036209 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.004 local terms energy: -165.238822 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -588.532254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.532254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.034697 (E_RNA) where: Base-Base interactions energy: -428.395 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.003 local terms energy: -160.636784 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.502 (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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -585.226488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.226488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.588684 (E_RNA) where: Base-Base interactions energy: -431.082 where: short stacking energy: -170.696 Base-Backbone interact. energy: -0.003 local terms energy: -155.179073 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -584.791719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.791719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.190599 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -168.331 Base-Backbone interact. energy: -0.002 local terms energy: -155.453065 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.399 (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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -572.134346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.134346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.501594 (E_RNA) where: Base-Base interactions energy: -422.073 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.015 local terms energy: -150.414327 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.367 (S_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: 99 Temperature: 1.150000 Total energy: -584.810390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.810390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.072554 (E_RNA) where: Base-Base interactions energy: -431.981 where: short stacking energy: -166.339 Base-Backbone interact. energy: -0.123 local terms energy: -152.968081 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.262 (S_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: 99 Temperature: 1.200000 Total energy: -555.358485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.358485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.987195 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -160.796 Base-Backbone interact. energy: -0.005 local terms energy: -146.574644 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.629 (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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -501.549288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.549288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.378819 (E_RNA) where: Base-Base interactions energy: -371.971 where: short stacking energy: -134.842 Base-Backbone interact. energy: 1.557 local terms energy: -131.964882 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.830 (S_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: 99 Temperature: 1.300000 Total energy: -542.831427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.831427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.234628 (E_RNA) where: Base-Base interactions energy: -396.104 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.075 local terms energy: -147.055453 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: 0.403 (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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -468.599828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.599828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.581265 (E_RNA) where: Base-Base interactions energy: -356.663 where: short stacking energy: -132.541 Base-Backbone interact. energy: -0.487 local terms energy: -112.430664 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -37.392 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -603.985364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.985364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.139051 (E_RNA) where: Base-Base interactions energy: -437.478 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.009 local terms energy: -166.651554 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.154 (S_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: 100 Temperature: 0.950000 Total energy: -593.602799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.602799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.732174 (E_RNA) where: Base-Base interactions energy: -434.092 where: short stacking energy: -172.185 Base-Backbone interact. energy: -0.001 local terms energy: -159.639255 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -51.224 Dist. restrs. and SS energy: 0.129 (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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -585.454713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.454713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.505706 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.002 local terms energy: -157.079258 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -47.738 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: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -581.038946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.038946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.303981 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -171.157 Base-Backbone interact. energy: -0.006 local terms energy: -149.623005 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.265 (S_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: -569.394537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.394537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.876454 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -163.024 Base-Backbone interact. energy: -0.001 local terms energy: -147.876958 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -559.349580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.349580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.084560 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.043 local terms energy: -144.136397 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -509.441520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.441520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.246676 (E_RNA) where: Base-Base interactions energy: -377.483 where: short stacking energy: -137.636 Base-Backbone interact. energy: 0.501 local terms energy: -133.264149 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -43.580 Dist. restrs. and SS energy: 0.805 (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: 100 Temperature: 1.250000 Total energy: -555.788134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.788134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.059436 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -162.055 Base-Backbone interact. energy: -0.009 local terms energy: -144.224832 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.271 (S_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: 100 Temperature: 1.300000 Total energy: -538.138472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.138472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.573987 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.005 local terms energy: -139.354298 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -479.839709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.839709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.523838 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -141.709 Base-Backbone interact. energy: 10.327 local terms energy: -118.650058 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -35.381 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: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -602.375968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.375968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667459 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.005 local terms energy: -165.806960 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.291 (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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -589.322988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.322988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.564751 (E_RNA) where: Base-Base interactions energy: -423.788 where: short stacking energy: -166.169 Base-Backbone interact. energy: -0.157 local terms energy: -165.620450 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -594.585617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.585617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.037302 (E_RNA) where: Base-Base interactions energy: -434.313 where: short stacking energy: -169.928 Base-Backbone interact. energy: -0.004 local terms energy: -160.720124 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.452 (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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -575.404642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.404642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.668555 (E_RNA) where: Base-Base interactions energy: -420.166 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.001 local terms energy: -155.501774 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -578.756939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.756939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.050253 (E_RNA) where: Base-Base interactions energy: -421.933 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.458 local terms energy: -156.658501 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.293 (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: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -530.834902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.834902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.566999 (E_RNA) where: Base-Base interactions energy: -390.710 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.352 local terms energy: -140.504333 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 0.732 (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: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -561.938703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.754936 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.074 local terms energy: -146.057371 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.816 (S_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: 101 Temperature: 1.250000 Total energy: -541.151618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.151618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.819005 (E_RNA) where: Base-Base interactions energy: -415.285 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.019 local terms energy: -126.515879 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.667 (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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -539.871879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.871879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.203758 (E_RNA) where: Base-Base interactions energy: -398.950 where: short stacking energy: -153.040 Base-Backbone interact. energy: -0.197 local terms energy: -141.057328 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -470.859038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.859038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.493302 (E_RNA) where: Base-Base interactions energy: -359.407 where: short stacking energy: -129.634 Base-Backbone interact. energy: 0.068 local terms energy: -112.153470 where: bonds (distance) C4'-P energy: -10.627 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 0.634 (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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -588.892744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.892744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.082767 (E_RNA) where: Base-Base interactions energy: -430.828 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.002 local terms energy: -158.253249 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -595.679874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.679874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.028520 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.001 local terms energy: -161.335924 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.349 (S_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: 102 Temperature: 1.000000 Total energy: -586.268451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.268451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.938726 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -162.810 Base-Backbone interact. energy: -0.000 local terms energy: -160.286659 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -579.713317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.713317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.841243 (E_RNA) where: Base-Base interactions energy: -433.345 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.003 local terms energy: -146.493238 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.128 (S_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: 102 Temperature: 1.100000 Total energy: -531.632553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.632553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.366632 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.445 local terms energy: -141.473772 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -565.802439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.802439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027618 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.001 local terms energy: -152.695397 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.225 (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: 102 Temperature: 1.200000 Total energy: -561.233734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.233734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.458686 (E_RNA) where: Base-Base interactions energy: -403.772 where: short stacking energy: -152.080 Base-Backbone interact. energy: -0.698 local terms energy: -156.988591 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.225 (S_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: 102 Temperature: 1.250000 Total energy: -556.133090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.491521 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.001 local terms energy: -144.767974 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.358 (S_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: 102 Temperature: 1.300000 Total energy: -540.921431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.921431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.323843 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.527 local terms energy: -146.203532 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -46.775 Dist. restrs. and SS energy: 0.402 (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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -469.913319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.913319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.528765 (E_RNA) where: Base-Base interactions energy: -356.790 where: short stacking energy: -131.851 Base-Backbone interact. energy: 2.593 local terms energy: -117.332051 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -38.285 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: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -595.779646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.779646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.044082 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -169.368 Base-Backbone interact. energy: -0.001 local terms energy: -164.688830 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.264 (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: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -592.721358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.721358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.861252 (E_RNA) where: Base-Base interactions energy: -437.533 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.000 local terms energy: -155.328212 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.140 (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: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -589.877752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.877752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361500 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.000 local terms energy: -164.322768 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.484 (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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -580.804915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.804915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144624 (E_RNA) where: Base-Base interactions energy: -425.410 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.000 local terms energy: -155.734545 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.340 (S_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: 103 Temperature: 1.100000 Total energy: -525.528553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.528553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113491 (E_RNA) where: Base-Base interactions energy: -384.278 where: short stacking energy: -145.919 Base-Backbone interact. energy: 1.499 local terms energy: -143.334910 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.585 (S_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: 103 Temperature: 1.150000 Total energy: -569.363753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.557950 (E_RNA) where: Base-Base interactions energy: -420.639 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.001 local terms energy: -148.917449 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.194 (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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -560.650373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.650373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.779882 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -162.528 Base-Backbone interact. energy: -0.576 local terms energy: -149.404570 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.130 (S_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: 103 Temperature: 1.250000 Total energy: -545.896757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.896757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.606516 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.002 local terms energy: -150.360666 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.710 (S_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: 103 Temperature: 1.300000 Total energy: -536.066865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.066865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.451144 (E_RNA) where: Base-Base interactions energy: -392.213 where: short stacking energy: -148.741 Base-Backbone interact. energy: -0.018 local terms energy: -144.220290 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -479.505038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.505038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.708858 (E_RNA) where: Base-Base interactions energy: -362.426 where: short stacking energy: -134.265 Base-Backbone interact. energy: 1.026 local terms energy: -120.308867 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -35.050 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -603.187364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.187364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.344977 (E_RNA) where: Base-Base interactions energy: -439.955 where: short stacking energy: -172.000 Base-Backbone interact. energy: -0.001 local terms energy: -163.389115 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.158 (S_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: 104 Temperature: 0.950000 Total energy: -598.731132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.731132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.977988 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.001 local terms energy: -163.529225 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -596.048559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.048559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.227139 (E_RNA) where: Base-Base interactions energy: -433.979 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.001 local terms energy: -162.247663 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.179 (S_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: 104 Temperature: 1.050000 Total energy: -584.094172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.094172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421190 (E_RNA) where: Base-Base interactions energy: -430.050 where: short stacking energy: -172.228 Base-Backbone interact. energy: -0.001 local terms energy: -154.370659 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -588.202566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.202566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.435392 (E_RNA) where: Base-Base interactions energy: -429.729 where: short stacking energy: -165.118 Base-Backbone interact. energy: -0.379 local terms energy: -158.328082 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.233 (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: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -524.302978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.302978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.470644 (E_RNA) where: Base-Base interactions energy: -382.602 where: short stacking energy: -150.592 Base-Backbone interact. energy: -0.381 local terms energy: -142.487582 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -40.572 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: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -567.694216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.694216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.147279 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.001 local terms energy: -161.045820 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.453 (S_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: 104 Temperature: 1.250000 Total energy: -551.590948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.590948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.930013 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.020 local terms energy: -144.948409 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.339 (S_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: 104 Temperature: 1.300000 Total energy: -545.240401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.240401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.893302 (E_RNA) where: Base-Base interactions energy: -398.403 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.001 local terms energy: -147.489943 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -464.090548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.090548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.087947 (E_RNA) where: Base-Base interactions energy: -354.689 where: short stacking energy: -130.776 Base-Backbone interact. energy: -0.246 local terms energy: -110.152960 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.997 (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: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -604.937612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.937612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.043786 (E_RNA) where: Base-Base interactions energy: -444.439 where: short stacking energy: -173.736 Base-Backbone interact. energy: -0.008 local terms energy: -160.596402 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.106 (S_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: 105 Temperature: 0.950000 Total energy: -603.240336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.240336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.423719 (E_RNA) where: Base-Base interactions energy: -436.997 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.001 local terms energy: -166.425647 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -591.970887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.970887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.217514 (E_RNA) where: Base-Base interactions energy: -434.241 where: short stacking energy: -170.829 Base-Backbone interact. energy: -0.575 local terms energy: -157.400749 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -583.444182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.444182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.696492 (E_RNA) where: Base-Base interactions energy: -433.273 where: short stacking energy: -166.008 Base-Backbone interact. energy: -0.416 local terms energy: -150.007956 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.252 (S_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: 105 Temperature: 1.100000 Total energy: -579.856312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.856312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.174465 (E_RNA) where: Base-Base interactions energy: -423.360 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.053 local terms energy: -156.762215 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -559.129512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.129512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.963895 (E_RNA) where: Base-Base interactions energy: -421.241 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.002 local terms energy: -139.772560 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -528.193226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.193226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.402506 (E_RNA) where: Base-Base interactions energy: -394.879 where: short stacking energy: -147.956 Base-Backbone interact. energy: 0.690 local terms energy: -134.212867 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 0.209 (S_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: 105 Temperature: 1.250000 Total energy: -570.051594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.051594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.673227 (E_RNA) where: Base-Base interactions energy: -418.096 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.242 local terms energy: -152.335197 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.622 (S_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: 105 Temperature: 1.300000 Total energy: -553.386051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.386051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.625309 (E_RNA) where: Base-Base interactions energy: -411.875 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.002 local terms energy: -141.748849 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -462.702798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.702798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.865219 (E_RNA) where: Base-Base interactions energy: -342.378 where: short stacking energy: -126.552 Base-Backbone interact. energy: -0.365 local terms energy: -123.122253 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -37.450 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: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -593.157850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.157850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.821149 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -164.539069 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -591.902154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.902154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190071 (E_RNA) where: Base-Base interactions energy: -440.566 where: short stacking energy: -168.058 Base-Backbone interact. energy: -0.002 local terms energy: -151.622341 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.288 (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: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -590.970116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.111247 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.000 local terms energy: -159.813398 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.141 (S_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: 106 Temperature: 1.050000 Total energy: -586.368348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.368348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.027244 (E_RNA) where: Base-Base interactions energy: -431.501 where: short stacking energy: -164.986 Base-Backbone interact. energy: -0.165 local terms energy: -155.362064 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -52.363 Dist. restrs. and SS energy: 0.659 (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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -577.517831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.517831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.923486 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -158.902 Base-Backbone interact. energy: 0.377 local terms energy: -159.060077 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.406 (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: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -573.593283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.593283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.066603 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -169.559 Base-Backbone interact. energy: -0.045 local terms energy: -149.491938 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.473 (S_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: 106 Temperature: 1.200000 Total energy: -543.146029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.146029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.926269 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.127 local terms energy: -137.348187 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.780 (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: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -528.450343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.450343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.613864 (E_RNA) where: Base-Base interactions energy: -387.193 where: short stacking energy: -149.977 Base-Backbone interact. energy: 0.436 local terms energy: -142.856772 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 1.164 (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: 106 Temperature: 1.300000 Total energy: -550.367280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.367280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.543360 (E_RNA) where: Base-Base interactions energy: -427.351 where: short stacking energy: -160.343 Base-Backbone interact. energy: 0.900 local terms energy: -124.092232 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.176 (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: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -422.196834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.196834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.601250 (E_RNA) where: Base-Base interactions energy: -337.029 where: short stacking energy: -124.261 Base-Backbone interact. energy: 1.926 local terms energy: -93.498009 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -9.424 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 6.404 (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: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -600.872174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.872174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.392740 (E_RNA) where: Base-Base interactions energy: -439.146 where: short stacking energy: -175.248 Base-Backbone interact. energy: -0.001 local terms energy: -162.245092 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -603.855572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.855572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.299066 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -168.611 Base-Backbone interact. energy: -0.000 local terms energy: -171.254618 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -52.669 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -588.479209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.479209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.947893 (E_RNA) where: Base-Base interactions energy: -422.588 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.004 local terms energy: -166.355143 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -592.727476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.727476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859712 (E_RNA) where: Base-Base interactions energy: -428.906 where: short stacking energy: -165.320 Base-Backbone interact. energy: -0.004 local terms energy: -163.949616 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -52.983 Dist. restrs. and SS energy: 0.132 (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: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -575.471842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.471842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666203 (E_RNA) where: Base-Base interactions energy: -429.725 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.000 local terms energy: -145.940901 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.194 (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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -574.022598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.022598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.581161 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.008 local terms energy: -152.165055 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.559 (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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -561.747885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.747885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.286719 (E_RNA) where: Base-Base interactions energy: -422.262 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.004 local terms energy: -140.020650 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.539 (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: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -524.511144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.511144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.262475 (E_RNA) where: Base-Base interactions energy: -384.128 where: short stacking energy: -144.372 Base-Backbone interact. energy: -0.136 local terms energy: -140.998403 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.751 (S_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: -559.175366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.175366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.747969 (E_RNA) where: Base-Base interactions energy: -411.800 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.002 local terms energy: -147.946003 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -466.026690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.026690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.073183 (E_RNA) where: Base-Base interactions energy: -334.467 where: short stacking energy: -117.154 Base-Backbone interact. energy: 3.172 local terms energy: -135.777967 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -35.102 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -611.165562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.165562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.574229 (E_RNA) where: Base-Base interactions energy: -442.473 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.239 local terms energy: -168.862859 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.409 (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: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -595.583558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.583558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.653009 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.001 local terms energy: -157.243858 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -598.472634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.472634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.724338 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.004 local terms energy: -166.818547 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.252 (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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -582.814685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.814685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.024882 (E_RNA) where: Base-Base interactions energy: -427.969 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.000 local terms energy: -155.055692 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.210 (S_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: 108 Temperature: 1.100000 Total energy: -575.832179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.832179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333874 (E_RNA) where: Base-Base interactions energy: -425.815 where: short stacking energy: -165.083 Base-Backbone interact. energy: -0.000 local terms energy: -150.518812 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.502 (S_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: 108 Temperature: 1.150000 Total energy: -575.684344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.684344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975201 (E_RNA) where: Base-Base interactions energy: -420.415 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.339 local terms energy: -155.220690 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.291 (S_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: 108 Temperature: 1.200000 Total energy: -569.204577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.204577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614313 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -163.902 Base-Backbone interact. energy: -0.241 local terms energy: -145.841171 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -492.391206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.391206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.663070 (E_RNA) where: Base-Base interactions energy: -364.847 where: short stacking energy: -138.292 Base-Backbone interact. energy: 1.673 local terms energy: -129.489152 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.272 (S_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: 108 Temperature: 1.300000 Total energy: -544.445265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.445265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741003 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.003 local terms energy: -142.429146 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.296 (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: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -473.328300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.328300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.230671 (E_RNA) where: Base-Base interactions energy: -357.036 where: short stacking energy: -137.188 Base-Backbone interact. energy: 5.320 local terms energy: -122.514301 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.902 (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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -604.048322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.048322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.357009 (E_RNA) where: Base-Base interactions energy: -440.590 where: short stacking energy: -169.248 Base-Backbone interact. energy: -0.003 local terms energy: -163.764264 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.309 (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: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -593.783896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.783896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.062652 (E_RNA) where: Base-Base interactions energy: -429.547 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.145 local terms energy: -164.371023 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -596.617883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.617883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.902299 (E_RNA) where: Base-Base interactions energy: -433.596 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.000 local terms energy: -163.305821 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.284 (S_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: 109 Temperature: 1.050000 Total energy: -585.115226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.115226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.137212 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -169.603 Base-Backbone interact. energy: -0.005 local terms energy: -150.827512 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.022 (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: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -581.142852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.142852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.846980 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.001 local terms energy: -160.281099 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.704 (S_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: -577.398025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.398025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.221673 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.000 local terms energy: -163.659107 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.824 (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: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -566.666841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.666841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.365212 (E_RNA) where: Base-Base interactions energy: -413.763 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.003 local terms energy: -153.599211 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.698 (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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -560.363773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.908915 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.000 local terms energy: -147.720465 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.545 (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: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -483.825530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.825530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.771535 (E_RNA) where: Base-Base interactions energy: -366.209 where: short stacking energy: -129.451 Base-Backbone interact. energy: 1.698 local terms energy: -120.261300 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -36.377 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -481.461468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.461468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.292720 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -134.123 Base-Backbone interact. energy: 0.116 local terms energy: -115.865189 where: bonds (distance) C4'-P energy: -5.273 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -605.852624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.852624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.107271 (E_RNA) where: Base-Base interactions energy: -431.576 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.002 local terms energy: -174.529803 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.255 (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: 110 Temperature: 0.950000 Total energy: -596.953307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.953307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.133264 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -171.754 Base-Backbone interact. energy: -0.002 local terms energy: -159.165785 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -599.629357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.629357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.802597 (E_RNA) where: Base-Base interactions energy: -441.335 where: short stacking energy: -171.364 Base-Backbone interact. energy: -0.004 local terms energy: -158.463001 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.173 (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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -584.062392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.062392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.169399 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.000 local terms energy: -158.892868 where: bonds (distance) C4'-P energy: -28.071 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -585.918889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.918889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.167590 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.001 local terms energy: -154.928670 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.249 (S_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: 110 Temperature: 1.150000 Total energy: -574.002628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.002628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.305508 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -161.830 Base-Backbone interact. energy: -0.001 local terms energy: -155.102752 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.303 (S_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: 110 Temperature: 1.200000 Total energy: -565.716907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.716907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.020809 (E_RNA) where: Base-Base interactions energy: -418.640 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.043 local terms energy: -147.337615 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.304 (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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -543.963534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.708073 (E_RNA) where: Base-Base interactions energy: -392.907 where: short stacking energy: -144.194 Base-Backbone interact. energy: 0.107 local terms energy: -151.908299 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.745 (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: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -494.169929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.169929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.746114 (E_RNA) where: Base-Base interactions energy: -366.451 where: short stacking energy: -130.856 Base-Backbone interact. energy: 0.732 local terms energy: -129.027146 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -479.356915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.356915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.121264 (E_RNA) where: Base-Base interactions energy: -362.195 where: short stacking energy: -141.802 Base-Backbone interact. energy: -0.149 local terms energy: -119.777604 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -37.580 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: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -602.997586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.997586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.418864 (E_RNA) where: Base-Base interactions energy: -438.781 where: short stacking energy: -171.750 Base-Backbone interact. energy: -0.002 local terms energy: -164.636694 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.421 (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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -591.103903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.433021 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.122 local terms energy: -161.148431 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.329 (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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -591.987665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.987665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.209833 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.000 local terms energy: -158.862643 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -579.624552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.624552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.989276 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.001 local terms energy: -146.824469 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.365 (S_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: 111 Temperature: 1.100000 Total energy: -576.696706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.696706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.968910 (E_RNA) where: Base-Base interactions energy: -426.269 where: short stacking energy: -169.950 Base-Backbone interact. energy: 0.104 local terms energy: -150.804420 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.272 (S_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: 111 Temperature: 1.150000 Total energy: -564.557667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.557667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.834173 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.002 local terms energy: -151.769737 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.277 (S_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: 111 Temperature: 1.200000 Total energy: -562.139371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.139371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.323876 (E_RNA) where: Base-Base interactions energy: -409.722 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.001 local terms energy: -152.601106 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -557.637464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.637464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.998293 (E_RNA) where: Base-Base interactions energy: -407.460 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.028 local terms energy: -150.510304 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 0.361 (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: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -491.249975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.249975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.745622 (E_RNA) where: Base-Base interactions energy: -374.587 where: short stacking energy: -147.819 Base-Backbone interact. energy: -0.562 local terms energy: -117.595734 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -39.039 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -479.852284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.852284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.153756 (E_RNA) where: Base-Base interactions energy: -354.256 where: short stacking energy: -131.445 Base-Backbone interact. energy: -0.309 local terms energy: -127.588852 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -36.874 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: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -600.892213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.892213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.078743 (E_RNA) where: Base-Base interactions energy: -438.387 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.012 local terms energy: -163.881748 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -33.022 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -593.514830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.514830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.772963 (E_RNA) where: Base-Base interactions energy: -436.939 where: short stacking energy: -166.344 Base-Backbone interact. energy: -0.217 local terms energy: -156.617338 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.258 (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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -590.435576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.435576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.921648 (E_RNA) where: Base-Base interactions energy: -428.448 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.001 local terms energy: -162.585045 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -588.909812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.909812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.308081 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.001 local terms energy: -162.286358 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.398 (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: 112 Temperature: 1.100000 Total energy: -570.435555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.435555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.648179 (E_RNA) where: Base-Base interactions energy: -421.201 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.293 local terms energy: -149.154123 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.213 (S_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: 112 Temperature: 1.150000 Total energy: -566.676984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.676984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.289592 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -163.062 Base-Backbone interact. energy: -0.371 local terms energy: -151.008998 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.613 (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: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -565.925241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.925241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297826 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.002 local terms energy: -150.194685 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.373 (S_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: 112 Temperature: 1.250000 Total energy: -561.707581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.707581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.974950 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.252 local terms energy: -148.651192 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -485.445594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.445594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.656288 (E_RNA) where: Base-Base interactions energy: -355.959 where: short stacking energy: -135.486 Base-Backbone interact. energy: -0.102 local terms energy: -134.595722 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -36.346 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -485.605106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.605106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.451392 (E_RNA) where: Base-Base interactions energy: -352.591 where: short stacking energy: -125.218 Base-Backbone interact. energy: -0.097 local terms energy: -134.763788 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -38.221 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: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -599.342295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.342295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.426369 (E_RNA) where: Base-Base interactions energy: -442.377 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.007 local terms energy: -157.042879 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.084 (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: 113 Temperature: 0.950000 Total energy: -600.633523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.633523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.923969 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.000 local terms energy: -165.836269 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -592.733544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.733544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.748795 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -166.251 Base-Backbone interact. energy: -0.149 local terms energy: -166.512025 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.015 (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: 113 Temperature: 1.050000 Total energy: -592.223406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.223406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.598180 (E_RNA) where: Base-Base interactions energy: -433.814 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.000 local terms energy: -158.783357 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.375 (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: 113 Temperature: 1.100000 Total energy: -575.604557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.604557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004326 (E_RNA) where: Base-Base interactions energy: -421.156 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.157 local terms energy: -154.691566 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -570.584083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.206061 (E_RNA) where: Base-Base interactions energy: -419.312 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.002 local terms energy: -151.892226 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.622 (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: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -553.191005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.191005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.732422 (E_RNA) where: Base-Base interactions energy: -407.060 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.122 local terms energy: -146.549871 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.541 (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: 1 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -560.675030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.874481 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.018 local terms energy: -142.637851 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -504.658518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.658518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.000431 (E_RNA) where: Base-Base interactions energy: -380.805 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.618 local terms energy: -123.577560 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 0.342 (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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -491.625781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.625781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.507483 (E_RNA) where: Base-Base interactions energy: -371.979 where: short stacking energy: -135.864 Base-Backbone interact. energy: 1.333 local terms energy: -121.861769 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -36.624 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: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -602.148861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.148861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.881073 (E_RNA) where: Base-Base interactions energy: -437.541 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.000 local terms energy: -165.339353 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.732 (S_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: 114 Temperature: 0.950000 Total energy: -594.508342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.508342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.812975 (E_RNA) where: Base-Base interactions energy: -431.282 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.858 local terms energy: -162.673046 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -588.238004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.238004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455785 (E_RNA) where: Base-Base interactions energy: -434.277 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.002 local terms energy: -154.176655 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.218 (S_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: 114 Temperature: 1.050000 Total energy: -575.839119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.839119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942264 (E_RNA) where: Base-Base interactions energy: -425.450 where: short stacking energy: -165.605 Base-Backbone interact. energy: -0.003 local terms energy: -150.489727 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.103 (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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -570.503322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.503322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.740831 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.012 local terms energy: -145.789495 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.238 (S_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: 114 Temperature: 1.150000 Total energy: -575.665496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.869842 (E_RNA) where: Base-Base interactions energy: -429.425 where: short stacking energy: -163.454 Base-Backbone interact. energy: -0.000 local terms energy: -146.444121 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.204 (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: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -570.384426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.384426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.778762 (E_RNA) where: Base-Base interactions energy: -430.776 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.001 local terms energy: -140.006656 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -544.968454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.968454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.372201 (E_RNA) where: Base-Base interactions energy: -406.791 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.581 local terms energy: -138.000427 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.404 (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: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -502.180233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.180233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.642610 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -143.041 Base-Backbone interact. energy: 1.547 local terms energy: -127.838786 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -41.523 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -502.821797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.821797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.133835 (E_RNA) where: Base-Base interactions energy: -377.083 where: short stacking energy: -142.331 Base-Backbone interact. energy: 4.120 local terms energy: -131.170694 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -606.120499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.120499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.157028 (E_RNA) where: Base-Base interactions energy: -440.360 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.006 local terms energy: -166.306465 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -592.427146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.427146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.954039 (E_RNA) where: Base-Base interactions energy: -420.539 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.002 local terms energy: -172.412595 where: bonds (distance) C4'-P energy: -31.711 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -51.010 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: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -593.661793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.661793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.818543 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.002 local terms energy: -162.805678 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.157 (S_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: 115 Temperature: 1.050000 Total energy: -583.057976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.057976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.998950 (E_RNA) where: Base-Base interactions energy: -429.701 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.648 local terms energy: -153.650469 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.941 (S_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: 115 Temperature: 1.100000 Total energy: -570.012714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.012714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257727 (E_RNA) where: Base-Base interactions energy: -427.288 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.002 local terms energy: -142.967562 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.245 (S_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: 115 Temperature: 1.150000 Total energy: -565.596828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.596828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000685 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -160.383 Base-Backbone interact. energy: -0.456 local terms energy: -143.484107 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.404 (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: 115 Temperature: 1.200000 Total energy: -561.555281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.529513 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.002 local terms energy: -145.254585 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -491.239001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.239001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.095171 (E_RNA) where: Base-Base interactions energy: -363.875 where: short stacking energy: -141.805 Base-Backbone interact. energy: 1.321 local terms energy: -132.540842 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -37.769 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: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -532.936707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.936707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.275493 (E_RNA) where: Base-Base interactions energy: -404.605 where: short stacking energy: -153.982 Base-Backbone interact. energy: -0.020 local terms energy: -128.650578 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.339 (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: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -482.269681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.269681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.883671 (E_RNA) where: Base-Base interactions energy: -368.867 where: short stacking energy: -138.143 Base-Backbone interact. energy: 1.599 local terms energy: -116.615496 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -12.357 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 1.614 (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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -611.475556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.475556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.761240 (E_RNA) where: Base-Base interactions energy: -445.289 where: short stacking energy: -173.472 Base-Backbone interact. energy: -0.002 local terms energy: -166.469952 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. 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: -598.117684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.354282 (E_RNA) where: Base-Base interactions energy: -437.229 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.041 local terms energy: -161.083836 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -593.284332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.284332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.394083 (E_RNA) where: Base-Base interactions energy: -438.636 where: short stacking energy: -171.055 Base-Backbone interact. energy: -0.599 local terms energy: -154.159003 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.110 (S_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: 116 Temperature: 1.050000 Total energy: -590.563715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.563715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.779604 (E_RNA) where: Base-Base interactions energy: -429.088 where: short stacking energy: -162.859 Base-Backbone interact. energy: -0.000 local terms energy: -161.691313 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.216 (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: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -572.253334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.253334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.487538 (E_RNA) where: Base-Base interactions energy: -419.656 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.005 local terms energy: -152.826521 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -566.685107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.685107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837572 (E_RNA) where: Base-Base interactions energy: -421.679 where: short stacking energy: -158.649 Base-Backbone interact. energy: -0.001 local terms energy: -145.157876 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.152 (S_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: -554.929699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.929699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.377500 (E_RNA) where: Base-Base interactions energy: -415.796 where: short stacking energy: -161.269 Base-Backbone interact. energy: -0.002 local terms energy: -139.579584 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.448 (S_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: 116 Temperature: 1.250000 Total energy: -507.346140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.346140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.634231 (E_RNA) where: Base-Base interactions energy: -383.596 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.088 local terms energy: -124.950151 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -38.756 Dist. restrs. and SS energy: 1.288 (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: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -528.316105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.316105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.535494 (E_RNA) where: Base-Base interactions energy: -391.133 where: short stacking energy: -153.941 Base-Backbone interact. energy: -0.015 local terms energy: -138.634409 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -489.499661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.499661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.068290 (E_RNA) where: Base-Base interactions energy: -370.584 where: short stacking energy: -137.309 Base-Backbone interact. energy: 3.099 local terms energy: -122.583227 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -38.790 Dist. restrs. and SS energy: 0.569 (S_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: 117 Temperature: 0.900000 Total energy: -603.344439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.643720 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.008 local terms energy: -161.381122 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.299 (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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -608.003442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.003442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.172615 (E_RNA) where: Base-Base interactions energy: -440.829 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.002 local terms energy: -167.341062 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -596.707707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.707707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.045952 (E_RNA) where: Base-Base interactions energy: -430.190 where: short stacking energy: -162.252 Base-Backbone interact. energy: -0.722 local terms energy: -166.134332 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.338 (S_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: -580.527837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.527837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.804578 (E_RNA) where: Base-Base interactions energy: -417.946 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.001 local terms energy: -162.857193 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.277 (S_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: 117 Temperature: 1.100000 Total energy: -584.073965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.073965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.579730 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.608 local terms energy: -155.774006 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -563.896359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.896359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465396 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -161.893 Base-Backbone interact. energy: -0.587 local terms energy: -145.862249 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.569 (S_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: 117 Temperature: 1.200000 Total energy: -558.908549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.469790 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.002 local terms energy: -142.188115 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.561 (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: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -542.003266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.003266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.331314 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.019 local terms energy: -136.153493 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -501.086232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.086232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.221023 (E_RNA) where: Base-Base interactions energy: -382.363 where: short stacking energy: -146.362 Base-Backbone interact. energy: 4.134 local terms energy: -123.991937 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 1.135 (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: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -493.745924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.745924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.573772 (E_RNA) where: Base-Base interactions energy: -373.458 where: short stacking energy: -128.598 Base-Backbone interact. energy: -0.593 local terms energy: -120.522347 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.828 (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: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -596.469268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.469268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630872 (E_RNA) where: Base-Base interactions energy: -437.926 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.003 local terms energy: -158.702190 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.162 (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: 118 Temperature: 0.950000 Total energy: -593.510666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.779699 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.002 local terms energy: -161.578885 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.269 (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: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -580.866516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.866516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.730296 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.361 local terms energy: -164.202158 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.864 (S_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: -586.654212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.654212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.855650 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -175.175 Base-Backbone interact. energy: -0.042 local terms energy: -156.528289 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.201 (S_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: 118 Temperature: 1.100000 Total energy: -579.166842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.166842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.579358 (E_RNA) where: Base-Base interactions energy: -422.364 where: short stacking energy: -169.018 Base-Backbone interact. energy: -0.002 local terms energy: -157.214003 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.413 (S_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: 118 Temperature: 1.150000 Total energy: -569.514379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.711845 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.173 local terms energy: -161.547162 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.197 (S_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: 118 Temperature: 1.200000 Total energy: -534.568627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.568627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.654824 (E_RNA) where: Base-Base interactions energy: -392.161 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.299 local terms energy: -144.469837 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -563.827802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.708311 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.002 local terms energy: -158.340452 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -499.164131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.164131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.029516 (E_RNA) where: Base-Base interactions energy: -358.322 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.301 local terms energy: -142.406592 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -445.938790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.938790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.652280 (E_RNA) where: Base-Base interactions energy: -336.206 where: short stacking energy: -123.949 Base-Backbone interact. energy: -0.055 local terms energy: -113.391438 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -7.509 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 3.713 (S_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: 119 Temperature: 0.900000 Total energy: -603.343075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.343075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.548398 (E_RNA) where: Base-Base interactions energy: -433.932 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.149 local terms energy: -169.468268 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -52.094 Dist. restrs. and SS energy: 0.205 (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: 119 Temperature: 0.950000 Total energy: -599.696712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.696712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.771288 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.123 local terms energy: -162.573606 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -576.091537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.091537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.547488 (E_RNA) where: Base-Base interactions energy: -425.177 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.001 local terms energy: -151.369731 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.456 (S_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: -585.484204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.484204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.796597 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -164.484 Base-Backbone interact. energy: -0.001 local terms energy: -158.713891 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.312 (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: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -575.558027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.558027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.905588 (E_RNA) where: Base-Base interactions energy: -423.989 where: short stacking energy: -162.543 Base-Backbone interact. energy: -0.001 local terms energy: -151.916246 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.348 (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: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -564.850592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.199690 (E_RNA) where: Base-Base interactions energy: -417.813 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.600 local terms energy: -146.787346 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.349 (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: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -539.539081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.539081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.804875 (E_RNA) where: Base-Base interactions energy: -397.579 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.207 local terms energy: -142.440732 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -515.939169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.939169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.488217 (E_RNA) where: Base-Base interactions energy: -375.537 where: short stacking energy: -141.074 Base-Backbone interact. energy: 0.258 local terms energy: -141.209010 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.549 (S_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: 119 Temperature: 1.300000 Total energy: -547.698463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.698463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.845822 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -149.659 Base-Backbone interact. energy: 0.982 local terms energy: -140.531814 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.147 (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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -443.398668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.398668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.495332 (E_RNA) where: Base-Base interactions energy: -323.285 where: short stacking energy: -121.334 Base-Backbone interact. energy: -0.291 local terms energy: -125.919837 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -32.867 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -603.490580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.490580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.717606 (E_RNA) where: Base-Base interactions energy: -441.873 where: short stacking energy: -176.883 Base-Backbone interact. energy: -0.001 local terms energy: -162.243433 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -595.776686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.776686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.911622 (E_RNA) where: Base-Base interactions energy: -431.444 where: short stacking energy: -165.446 Base-Backbone interact. energy: -0.001 local terms energy: -164.466602 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.135 (S_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: 120 Temperature: 1.000000 Total energy: -589.725473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.725473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.012305 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.001 local terms energy: -164.118748 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.287 (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: 120 Temperature: 1.050000 Total energy: -571.826381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.826381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906177 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.100 local terms energy: -146.416681 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.080 (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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -578.190611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.190611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.354901 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -161.317 Base-Backbone interact. energy: -0.042 local terms energy: -157.856927 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.164 (S_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: 120 Temperature: 1.150000 Total energy: -568.870782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.220066 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.216 local terms energy: -158.505002 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.349 (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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -523.063704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.063704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.519977 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -148.156 Base-Backbone interact. energy: 0.207 local terms energy: -126.168235 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -38.948 Dist. restrs. and SS energy: 0.456 (S_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: 120 Temperature: 1.250000 Total energy: -530.859979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.859979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.214500 (E_RNA) where: Base-Base interactions energy: -396.435 where: short stacking energy: -148.660 Base-Backbone interact. energy: -0.791 local terms energy: -134.308243 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -547.682695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.347929 (E_RNA) where: Base-Base interactions energy: -405.199 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.012 local terms energy: -143.137722 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -465.865665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.865665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.217528 (E_RNA) where: Base-Base interactions energy: -358.485 where: short stacking energy: -135.914 Base-Backbone interact. energy: 1.413 local terms energy: -114.146084 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 5.352 (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: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -599.396374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.396374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.550356 (E_RNA) where: Base-Base interactions energy: -438.394 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.002 local terms energy: -161.322337 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -598.275224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.275224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.427224 (E_RNA) where: Base-Base interactions energy: -442.335 where: short stacking energy: -171.388 Base-Backbone interact. energy: -0.123 local terms energy: -155.969327 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.152 (S_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: 121 Temperature: 1.000000 Total energy: -589.890512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.060693 (E_RNA) where: Base-Base interactions energy: -426.977 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.575 local terms energy: -162.508556 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.170 (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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -581.136326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.136326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.452953 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.001 local terms energy: -156.803749 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.317 (S_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: 121 Temperature: 1.100000 Total energy: -575.698882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.883884 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.089 local terms energy: -153.196126 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.185 (S_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: 121 Temperature: 1.150000 Total energy: -530.477611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.477611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.233188 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.894 local terms energy: -130.088775 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.756 (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: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -564.711059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.711059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.805460 (E_RNA) where: Base-Base interactions energy: -424.248 where: short stacking energy: -162.653 Base-Backbone interact. energy: -0.004 local terms energy: -140.553518 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.094 (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: 5 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -556.363487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.363487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.635999 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.000 local terms energy: -142.997782 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.273 (S_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: 121 Temperature: 1.300000 Total energy: -532.571605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.571605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.880212 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.008 local terms energy: -129.713211 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -526.774054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.774054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.317615 (E_RNA) where: Base-Base interactions energy: -388.730 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.008 local terms energy: -138.579609 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -45.212 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -602.857837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.857837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.962777 (E_RNA) where: Base-Base interactions energy: -439.518 where: short stacking energy: -170.417 Base-Backbone interact. energy: -0.199 local terms energy: -164.873424 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -598.839948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.839948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.907402 (E_RNA) where: Base-Base interactions energy: -428.472 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.015 local terms energy: -170.420234 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -32.174 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.067 (S_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: 122 Temperature: 1.000000 Total energy: -594.059113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.059113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.256354 (E_RNA) where: Base-Base interactions energy: -436.650 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.412 local terms energy: -157.193835 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.197 (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: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -587.122445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.122445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.462903 (E_RNA) where: Base-Base interactions energy: -432.017 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.242 local terms energy: -155.204349 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.340 (S_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: 122 Temperature: 1.100000 Total energy: -576.289682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509834 (E_RNA) where: Base-Base interactions energy: -415.424 where: short stacking energy: -155.573 Base-Backbone interact. energy: 0.868 local terms energy: -161.953577 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.220 (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: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -531.351206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.351206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.622367 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -149.825 Base-Backbone interact. energy: 0.132 local terms energy: -136.131707 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -564.152231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.152231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.734737 (E_RNA) where: Base-Base interactions energy: -414.061 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.002 local terms energy: -150.671802 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -51.098 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: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -562.737341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.737341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218226 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.188 local terms energy: -148.144215 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. 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: -545.496238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.496238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.001215 (E_RNA) where: Base-Base interactions energy: -408.523 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.339 local terms energy: -137.139211 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.505 (S_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: 122 Temperature: 1.350000 Total energy: -524.149833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.149833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.709331 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.170 local terms energy: -137.677429 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -600.794607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.794607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.914460 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -168.088 Base-Backbone interact. energy: -0.001 local terms energy: -175.325499 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -599.397368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.654594 (E_RNA) where: Base-Base interactions energy: -429.969 where: short stacking energy: -171.852 Base-Backbone interact. energy: -0.166 local terms energy: -169.519247 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -52.720 Dist. restrs. and SS energy: 0.257 (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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -583.946712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.946712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.167951 (E_RNA) where: Base-Base interactions energy: -426.923 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.002 local terms energy: -157.242574 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.221 (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: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -568.313179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.313179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.670116 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.239 local terms energy: -151.172967 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -569.811155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.811155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.369670 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -167.806 Base-Backbone interact. energy: -0.157 local terms energy: -153.460365 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.559 (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: 123 Temperature: 1.150000 Total energy: -569.862770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.862770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.352615 (E_RNA) where: Base-Base interactions energy: -419.615 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.009 local terms energy: -150.729113 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.490 (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: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -509.527127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.527127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.949987 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -138.090 Base-Backbone interact. energy: -0.828 local terms energy: -135.308410 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.994 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -546.604908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.604908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.915699 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.018 local terms energy: -123.973673 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -545.775019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.775019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348901 (E_RNA) where: Base-Base interactions energy: -404.994 where: short stacking energy: -149.356 Base-Backbone interact. energy: -0.004 local terms energy: -141.350986 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.574 (S_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: 123 Temperature: 1.350000 Total energy: -524.635906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.635906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.681662 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.002 local terms energy: -122.328351 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -595.624188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.624188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.971205 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.003 local terms energy: -162.004759 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -593.741891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.741891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.403949 (E_RNA) where: Base-Base interactions energy: -432.846 where: short stacking energy: -171.649 Base-Backbone interact. energy: -0.007 local terms energy: -161.550748 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.662 (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: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -575.361490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.361490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950520 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -158.190 Base-Backbone interact. energy: 0.170 local terms energy: -163.351686 where: bonds (distance) C4'-P energy: -32.915 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -584.779233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.779233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954405 (E_RNA) where: Base-Base interactions energy: -428.829 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.002 local terms energy: -156.124190 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -577.467066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.467066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631444 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.000 local terms energy: -144.728358 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.164 (S_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: 124 Temperature: 1.150000 Total energy: -566.731760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.731760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.348087 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.004 local terms energy: -160.473610 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.616 (S_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: 124 Temperature: 1.200000 Total energy: -566.482693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.482693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508237 (E_RNA) where: Base-Base interactions energy: -414.005 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.001 local terms energy: -152.502214 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.026 (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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -516.787465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.787465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.250614 (E_RNA) where: Base-Base interactions energy: -372.688 where: short stacking energy: -137.009 Base-Backbone interact. energy: 2.909 local terms energy: -148.161284 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -542.293686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.293686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.919355 (E_RNA) where: Base-Base interactions energy: -407.372 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.056 local terms energy: -135.491314 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -537.883282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.883282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.600553 (E_RNA) where: Base-Base interactions energy: -394.756 where: short stacking energy: -145.632 Base-Backbone interact. energy: -0.010 local terms energy: -143.834454 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.717 (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: 125 Temperature: 0.900000 Total energy: -606.438956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.438956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685701 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.001 local terms energy: -175.828300 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -52.796 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -586.444191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.444191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.512197 (E_RNA) where: Base-Base interactions energy: -433.110 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.010 local terms energy: -154.391549 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 1.068 (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: 125 Temperature: 1.000000 Total energy: -593.432737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.432737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.473755 (E_RNA) where: Base-Base interactions energy: -439.921 where: short stacking energy: -170.302 Base-Backbone interact. energy: -0.003 local terms energy: -154.549292 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.371 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -577.568428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932365 (E_RNA) where: Base-Base interactions energy: -417.149 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.007 local terms energy: -160.776004 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -562.402635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.753832 (E_RNA) where: Base-Base interactions energy: -419.334 where: short stacking energy: -164.317 Base-Backbone interact. energy: -0.876 local terms energy: -142.543351 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.351 (S_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: 125 Temperature: 1.150000 Total energy: -562.715904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.715904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936934 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -158.094 Base-Backbone interact. energy: -0.023 local terms energy: -150.654801 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.221 (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: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -570.428586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649774 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.005 local terms energy: -148.619927 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.221 (S_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: -541.174059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.174059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.802659 (E_RNA) where: Base-Base interactions energy: -406.888 where: short stacking energy: -157.334 Base-Backbone interact. energy: -0.001 local terms energy: -136.589579 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -500.087090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.087090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.763282 (E_RNA) where: Base-Base interactions energy: -379.295 where: short stacking energy: -139.856 Base-Backbone interact. energy: 0.346 local terms energy: -122.018508 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -40.926 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -532.700797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.700797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.983140 (E_RNA) where: Base-Base interactions energy: -402.453 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.195 local terms energy: -131.173428 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -609.104523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.104523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.380331 (E_RNA) where: Base-Base interactions energy: -443.306 where: short stacking energy: -172.729 Base-Backbone interact. energy: -0.007 local terms energy: -166.067202 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -593.125923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.125923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.346830 (E_RNA) where: Base-Base interactions energy: -430.118 where: short stacking energy: -165.146 Base-Backbone interact. energy: -0.158 local terms energy: -163.070824 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -587.306762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.306762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.689340 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.212 local terms energy: -156.631737 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.383 (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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -581.899856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.899856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.398877 (E_RNA) where: Base-Base interactions energy: -430.704 where: short stacking energy: -170.285 Base-Backbone interact. energy: -0.001 local terms energy: -151.693954 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -565.932749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.932749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081415 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.001 local terms energy: -140.558204 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.149 (S_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: 126 Temperature: 1.150000 Total energy: -566.268284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.268284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.611646 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -155.766 Base-Backbone interact. energy: 0.202 local terms energy: -160.244333 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -50.615 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -573.659154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.659154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.311560 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.005 local terms energy: -152.366524 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.652 (S_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: -555.690327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.690327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.737648 (E_RNA) where: Base-Base interactions energy: -414.883 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.008 local terms energy: -141.846099 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 1.047 (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: 126 Temperature: 1.300000 Total energy: -543.864969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.864969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.560492 (E_RNA) where: Base-Base interactions energy: -395.863 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.230 local terms energy: -148.467373 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.696 (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: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -473.203478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.203478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.816580 (E_RNA) where: Base-Base interactions energy: -349.131 where: short stacking energy: -128.247 Base-Backbone interact. energy: -0.320 local terms energy: -125.604970 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -603.701718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.701718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215831 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.001 local terms energy: -170.060045 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -589.838421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.838421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.997203 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.003 local terms energy: -152.845612 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -573.744566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.744566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141221 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.003 local terms energy: -151.037362 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.397 (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: 127 Temperature: 1.050000 Total energy: -580.737553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899816 (E_RNA) where: Base-Base interactions energy: -426.149 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.001 local terms energy: -154.749662 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.162 (S_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: 127 Temperature: 1.100000 Total energy: -575.588523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.588523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.869188 (E_RNA) where: Base-Base interactions energy: -420.341 where: short stacking energy: -162.229 Base-Backbone interact. energy: -0.577 local terms energy: -154.951396 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.281 (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: 127 Temperature: 1.150000 Total energy: -571.808050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.808050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.141013 (E_RNA) where: Base-Base interactions energy: -425.284 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.336 local terms energy: -146.520985 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.333 (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: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -573.760280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.760280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.820245 (E_RNA) where: Base-Base interactions energy: -427.015 where: short stacking energy: -161.296 Base-Backbone interact. energy: 0.513 local terms energy: -147.318173 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.060 (S_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: -556.061793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.061793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.183432 (E_RNA) where: Base-Base interactions energy: -409.426 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.212 local terms energy: -146.545111 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -545.600260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.600260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.151352 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -154.853 Base-Backbone interact. energy: 0.059 local terms energy: -134.185421 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -495.496476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.496476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.302751 (E_RNA) where: Base-Base interactions energy: -374.244 where: short stacking energy: -135.284 Base-Backbone interact. energy: 4.750 local terms energy: -126.808576 where: bonds (distance) C4'-P energy: -7.134 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.806 (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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -605.467888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.467888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.944744 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -170.205 Base-Backbone interact. energy: -0.042 local terms energy: -161.144409 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -598.353192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.353192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.562574 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.437 local terms energy: -168.699035 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.209 (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: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -583.323779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.323779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.860353 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.122 local terms energy: -159.398086 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.537 (S_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: 128 Temperature: 1.050000 Total energy: -577.185975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.185975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.690271 (E_RNA) where: Base-Base interactions energy: -418.280 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.009 local terms energy: -159.401464 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.504 (S_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: 128 Temperature: 1.100000 Total energy: -575.429513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.429513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.910034 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.130 local terms energy: -151.431153 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -576.685398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.685398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951627 (E_RNA) where: Base-Base interactions energy: -428.782 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.000 local terms energy: -148.169195 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.266 (S_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: 128 Temperature: 1.200000 Total energy: -561.325280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.325280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.740963 (E_RNA) where: Base-Base interactions energy: -412.129 where: short stacking energy: -162.844 Base-Backbone interact. energy: -0.000 local terms energy: -149.611986 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.030 Dist. restrs. and SS energy: 0.416 (S_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: 128 Temperature: 1.250000 Total energy: -563.019916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.019916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.522432 (E_RNA) where: Base-Base interactions energy: -421.524 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.129 local terms energy: -142.412210 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -504.289537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.289537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.682013 (E_RNA) where: Base-Base interactions energy: -388.477 where: short stacking energy: -145.515 Base-Backbone interact. energy: -0.631 local terms energy: -115.573787 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 0.392 (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: 128 Temperature: 1.350000 Total energy: -549.675412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.675412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.269801 (E_RNA) where: Base-Base interactions energy: -403.840 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.013 local terms energy: -146.416580 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.594 (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: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -604.996206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.996206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.022910 (E_RNA) where: Base-Base interactions energy: -443.750 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.030 local terms energy: -161.243489 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.027 (S_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: 129 Temperature: 0.950000 Total energy: -597.058850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.058850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381691 (E_RNA) where: Base-Base interactions energy: -430.343 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.000 local terms energy: -167.038809 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -593.779434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.260518 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.006 local terms energy: -161.907257 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -585.019480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.019480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408427 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.002 local terms energy: -160.742381 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.389 (S_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: 129 Temperature: 1.100000 Total energy: -578.917558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.917558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.331637 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.001 local terms energy: -156.688768 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.414 (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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -571.044563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.044563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.720803 (E_RNA) where: Base-Base interactions energy: -419.812 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.000 local terms energy: -151.908840 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: 0.676 (S_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: 129 Temperature: 1.200000 Total energy: -581.067894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.067894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523515 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -165.969 Base-Backbone interact. energy: -0.001 local terms energy: -161.685641 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.456 (S_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: 129 Temperature: 1.250000 Total energy: -554.506244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.506244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965180 (E_RNA) where: Base-Base interactions energy: -404.467 where: short stacking energy: -156.610 Base-Backbone interact. energy: 0.069 local terms energy: -150.567362 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.459 (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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -508.004416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.004416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.455875 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -144.545 Base-Backbone interact. energy: 2.334 local terms energy: -123.011843 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -536.505075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.505075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.048376 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -154.257 Base-Backbone interact. energy: -0.000 local terms energy: -145.348883 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.543 (S_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: 130 Temperature: 0.900000 Total energy: -607.084182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.084182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.259262 (E_RNA) where: Base-Base interactions energy: -438.856 where: short stacking energy: -168.999 Base-Backbone interact. energy: -0.000 local terms energy: -168.402559 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. 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: -598.785224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.785224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.087436 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -167.421 Base-Backbone interact. energy: -0.001 local terms energy: -164.856429 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -588.599797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.599797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855188 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.239 local terms energy: -155.152099 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -584.031876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.031876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.437286 (E_RNA) where: Base-Base interactions energy: -434.176 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.157 local terms energy: -150.104486 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -576.115266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.115266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.589040 (E_RNA) where: Base-Base interactions energy: -421.774 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.723 local terms energy: -154.092075 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -568.819154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.819154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.069133 (E_RNA) where: Base-Base interactions energy: -418.404 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.158 local terms energy: -150.507358 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.250 (S_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: 130 Temperature: 1.200000 Total energy: -557.101321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.101321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.395889 (E_RNA) where: Base-Base interactions energy: -414.384 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.001 local terms energy: -143.010851 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.295 (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: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -572.067145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.067145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771092 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.001 local terms energy: -155.506859 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -553.380642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.380642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.750284 (E_RNA) where: Base-Base interactions energy: -410.723 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.001 local terms energy: -143.026455 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.370 (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: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -508.211381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.211381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.170407 (E_RNA) where: Base-Base interactions energy: -369.127 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.742 local terms energy: -140.645842 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -602.657166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.657166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.976849 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.001 local terms energy: -168.371882 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.320 (S_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: 131 Temperature: 0.950000 Total energy: -598.457911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.842028 (E_RNA) where: Base-Base interactions energy: -442.600 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.003 local terms energy: -156.239307 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.384 (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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -585.681226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.681226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.830374 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.292 local terms energy: -151.388430 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -585.246368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.515596 (E_RNA) where: Base-Base interactions energy: -424.973 where: short stacking energy: -171.421 Base-Backbone interact. energy: -0.003 local terms energy: -162.381485 where: bonds (distance) C4'-P energy: -26.862 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -578.579258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.579258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204522 (E_RNA) where: Base-Base interactions energy: -425.040 where: short stacking energy: -169.328 Base-Backbone interact. energy: -0.001 local terms energy: -154.163792 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.625 (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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -575.562403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.562403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823560 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -162.012 Base-Backbone interact. energy: 0.120 local terms energy: -147.687360 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -572.873810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.747222 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.004 local terms energy: -154.107675 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -51.826 Dist. restrs. and SS energy: 0.873 (S_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: 131 Temperature: 1.250000 Total energy: -556.859297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.859297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.423691 (E_RNA) where: Base-Base interactions energy: -413.599 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.002 local terms energy: -143.821770 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.564 (S_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: 131 Temperature: 1.300000 Total energy: -545.072851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.072851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.369626 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.022 local terms energy: -139.293909 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -496.138350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.138350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.830212 (E_RNA) where: Base-Base interactions energy: -375.536 where: short stacking energy: -137.560 Base-Backbone interact. energy: 0.005 local terms energy: -121.299070 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -604.830010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.830010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.155416 (E_RNA) where: Base-Base interactions energy: -446.412 where: short stacking energy: -176.691 Base-Backbone interact. energy: -0.001 local terms energy: -158.742488 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.325 (S_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: 132 Temperature: 0.950000 Total energy: -605.389382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.389382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.730297 (E_RNA) where: Base-Base interactions energy: -427.269 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.042 local terms energy: -178.419347 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.341 (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: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -597.824105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.824105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.910708 (E_RNA) where: Base-Base interactions energy: -436.364 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.001 local terms energy: -163.244997 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -49.078 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -572.392637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621576 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -169.655 Base-Backbone interact. energy: -0.002 local terms energy: -145.256159 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -24.769 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -575.557722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.557722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.652230 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -165.593 Base-Backbone interact. energy: -0.291 local terms energy: -151.698338 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.095 (S_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: -576.468495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.927815 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.002 local terms energy: -149.972681 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.459 (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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -562.041739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.041739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.606976 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.000 local terms energy: -148.166561 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -554.009016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.009016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549375 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -157.684 Base-Backbone interact. energy: -0.001 local terms energy: -147.526140 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.540 (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: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -540.011340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.011340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.647297 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.001 local terms energy: -139.502435 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.636 (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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -502.251413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.251413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.237426 (E_RNA) where: Base-Base interactions energy: -367.598 where: short stacking energy: -138.818 Base-Backbone interact. energy: 1.104 local terms energy: -137.146113 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -615.741582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.741582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.755518 (E_RNA) where: Base-Base interactions energy: -450.542 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.280 local terms energy: -164.933152 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.014 (S_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: 133 Temperature: 0.950000 Total energy: -600.733781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.733781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.966179 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.006 local terms energy: -165.428993 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -51.542 Dist. restrs. and SS energy: 0.232 (S_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: 133 Temperature: 1.000000 Total energy: -591.039852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.039852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.506061 (E_RNA) where: Base-Base interactions energy: -434.651 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.015 local terms energy: -159.960916 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -591.703004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.703004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.874148 (E_RNA) where: Base-Base interactions energy: -443.764 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.001 local terms energy: -148.109848 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.171 (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: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -568.499363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.499363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.960869 (E_RNA) where: Base-Base interactions energy: -428.077 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.001 local terms energy: -140.882336 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.462 (S_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: 133 Temperature: 1.150000 Total energy: -578.197224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.197224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.767827 (E_RNA) where: Base-Base interactions energy: -422.496 where: short stacking energy: -167.263 Base-Backbone interact. energy: -0.005 local terms energy: -156.266801 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.571 (S_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: 133 Temperature: 1.200000 Total energy: -568.852387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.852387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.754903 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -162.694 Base-Backbone interact. energy: -0.004 local terms energy: -156.670216 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.816 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: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -545.807411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.807411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.127705 (E_RNA) where: Base-Base interactions energy: -412.133 where: short stacking energy: -156.977 Base-Backbone interact. energy: -0.001 local terms energy: -133.993344 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.320 (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: 10 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -543.315890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.315890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.877477 (E_RNA) where: Base-Base interactions energy: -400.069 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.650 local terms energy: -143.159059 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -47.881 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -475.074177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.074177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.207562 (E_RNA) where: Base-Base interactions energy: -347.007 where: short stacking energy: -130.715 Base-Backbone interact. energy: 1.803 local terms energy: -131.003679 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -597.872295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.872295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.231751 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.001 local terms energy: -168.191322 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.359 (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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -599.957147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.957147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.418530 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.001 local terms energy: -167.400763 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -51.390 Dist. restrs. and SS energy: 0.461 (S_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: 134 Temperature: 1.000000 Total energy: -598.220204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.220204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.574545 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.002 local terms energy: -160.627160 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -52.354 Dist. restrs. and SS energy: 0.354 (S_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: 134 Temperature: 1.050000 Total energy: -583.522346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.522346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959419 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.003 local terms energy: -150.982338 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.437 (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: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -573.967527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.967527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.469337 (E_RNA) where: Base-Base interactions energy: -420.912 where: short stacking energy: -160.340 Base-Backbone interact. energy: -0.046 local terms energy: -154.059051 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -558.786979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.786979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.075340 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -151.971 Base-Backbone interact. energy: -0.000 local terms energy: -147.809237 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -557.366751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.366751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.403642 (E_RNA) where: Base-Base interactions energy: -413.885 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.002 local terms energy: -144.516751 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 1.037 (S_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: 134 Temperature: 1.250000 Total energy: -561.383443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.383443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.870635 (E_RNA) where: Base-Base interactions energy: -418.406 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.206 local terms energy: -143.258281 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -552.279250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.279250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729493 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -154.097 Base-Backbone interact. energy: -0.003 local terms energy: -143.432623 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -467.186149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.186149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.646425 (E_RNA) where: Base-Base interactions energy: -354.348 where: short stacking energy: -125.682 Base-Backbone interact. energy: 1.277 local terms energy: -115.575237 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -36.365 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: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -604.162400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.162400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.403809 (E_RNA) where: Base-Base interactions energy: -432.363 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.000 local terms energy: -172.040837 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.241 (S_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: 135 Temperature: 0.950000 Total energy: -599.375744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.375744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.532877 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.001 local terms energy: -164.775732 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 0.157 (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: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -592.940202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.940202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.377929 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.166 local terms energy: -167.695399 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.438 (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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -585.581191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.581191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.140435 (E_RNA) where: Base-Base interactions energy: -424.297 where: short stacking energy: -165.140 Base-Backbone interact. energy: -0.010 local terms energy: -161.834280 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.559 (S_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: 135 Temperature: 1.100000 Total energy: -581.346015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.731225 (E_RNA) where: Base-Base interactions energy: -423.743 where: short stacking energy: -163.317 Base-Backbone interact. energy: -0.044 local terms energy: -157.944430 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.385 (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: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -562.357232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.357232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.898503 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.001 local terms energy: -152.766124 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -560.070524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294773 (E_RNA) where: Base-Base interactions energy: -422.252 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.001 local terms energy: -139.547678 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -547.644981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.644981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.313332 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.001 local terms energy: -135.849860 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.668 (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: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -540.541043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.541043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.552943 (E_RNA) where: Base-Base interactions energy: -407.083 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.356 local terms energy: -136.255842 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -472.855421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.855421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.205982 (E_RNA) where: Base-Base interactions energy: -351.999 where: short stacking energy: -130.338 Base-Backbone interact. energy: 1.099 local terms energy: -124.305855 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -35.109 Dist. restrs. and SS energy: 2.351 (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: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -601.131407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.131407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.402184 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.122 local terms energy: -160.164289 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.271 (S_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: 136 Temperature: 0.950000 Total energy: -596.300154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.300154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.360813 (E_RNA) where: Base-Base interactions energy: -431.524 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.003 local terms energy: -164.834124 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.061 (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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -592.957574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.957574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.234908 (E_RNA) where: Base-Base interactions energy: -437.891 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.000 local terms energy: -155.343732 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.277 (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: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -592.107430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.107430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406686 (E_RNA) where: Base-Base interactions energy: -433.304 where: short stacking energy: -170.974 Base-Backbone interact. energy: -0.172 local terms energy: -158.931022 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.299 (S_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: 136 Temperature: 1.100000 Total energy: -578.127870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.127870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.923272 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.002 local terms energy: -159.105023 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.795 (S_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: 136 Temperature: 1.150000 Total energy: -567.209151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.209151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.598607 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.002 local terms energy: -139.424049 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.389 (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: 136 Temperature: 1.200000 Total energy: -561.581682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.581682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.291604 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.009 local terms energy: -158.057761 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.710 (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: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -533.019222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.019222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.623268 (E_RNA) where: Base-Base interactions energy: -388.440 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.213 local terms energy: -146.522168 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -45.422 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -540.667211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.667211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.037864 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.006 local terms energy: -133.921252 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.910 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -483.150725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.150725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.301471 (E_RNA) where: Base-Base interactions energy: -359.510 where: short stacking energy: -130.931 Base-Backbone interact. energy: -0.316 local terms energy: -124.475554 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -603.523916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.523916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.916295 (E_RNA) where: Base-Base interactions energy: -428.839 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.007 local terms energy: -175.070214 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.392 (S_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: 137 Temperature: 0.950000 Total energy: -598.943714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.081615 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.001 local terms energy: -166.299206 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.138 (S_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: 137 Temperature: 1.000000 Total energy: -580.686992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.686992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252125 (E_RNA) where: Base-Base interactions energy: -427.756 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.002 local terms energy: -153.827541 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -587.928021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.190845 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.078 local terms energy: -161.551504 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.263 (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: 137 Temperature: 1.100000 Total energy: -581.947889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.947889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.447315 (E_RNA) where: Base-Base interactions energy: -423.961 where: short stacking energy: -166.622 Base-Backbone interact. energy: -0.402 local terms energy: -158.083666 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.499 (S_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: 137 Temperature: 1.150000 Total energy: -574.771735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.038584 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.006 local terms energy: -152.371497 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -559.839949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.181676 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.519 local terms energy: -134.619654 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.342 (S_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: 137 Temperature: 1.250000 Total energy: -540.768233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.768233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.424142 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.001 local terms energy: -130.700540 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -545.290975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.776960 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -154.545 Base-Backbone interact. energy: -0.008 local terms energy: -144.658903 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -47.603 Dist. restrs. and SS energy: 0.486 (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: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -471.208051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.208051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.321945 (E_RNA) where: Base-Base interactions energy: -336.626 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.760 local terms energy: -136.935225 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -598.584859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.049532 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -169.159 Base-Backbone interact. energy: -0.001 local terms energy: -161.929300 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -52.875 Dist. restrs. and SS energy: 0.465 (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: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -591.795315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.128107 (E_RNA) where: Base-Base interactions energy: -432.425 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.002 local terms energy: -159.701281 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.333 (S_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: 138 Temperature: 1.000000 Total energy: -583.718143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.718143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.935106 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -164.637 Base-Backbone interact. energy: 1.298 local terms energy: -155.138403 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.217 (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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -593.606172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.992396 (E_RNA) where: Base-Base interactions energy: -431.561 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.001 local terms energy: -162.430942 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -586.527865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.527865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.667546 (E_RNA) where: Base-Base interactions energy: -428.474 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.172 local terms energy: -158.021225 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.140 (S_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: 138 Temperature: 1.150000 Total energy: -582.600397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.600397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.354574 (E_RNA) where: Base-Base interactions energy: -426.954 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.004 local terms energy: -156.396822 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -564.252204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.742902 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.001 local terms energy: -140.745331 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.491 (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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -547.980537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.980537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.289078 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.002 local terms energy: -134.065312 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.309 (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: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -535.112521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.112521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.811505 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.004 local terms energy: -126.481385 where: bonds (distance) C4'-P energy: -11.882 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -469.311789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.311789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.596192 (E_RNA) where: Base-Base interactions energy: -339.631 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.243 local terms energy: -131.979547 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.192367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.192367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.285844 (E_RNA) where: Base-Base interactions energy: -442.819 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.001 local terms energy: -165.465554 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.093 (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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -591.879459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.879459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974969 (E_RNA) where: Base-Base interactions energy: -437.319 where: short stacking energy: -169.799 Base-Backbone interact. energy: -0.002 local terms energy: -154.654958 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.096 (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: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -594.174090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.174090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.848190 (E_RNA) where: Base-Base interactions energy: -422.455 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.001 local terms energy: -172.392801 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.674 (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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -590.412651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.412651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.668387 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -168.321 Base-Backbone interact. energy: -0.001 local terms energy: -163.351985 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.256 (S_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: 139 Temperature: 1.100000 Total energy: -577.576240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.943351 (E_RNA) where: Base-Base interactions energy: -417.713 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.239 local terms energy: -159.991423 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.367 (S_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: 139 Temperature: 1.150000 Total energy: -573.538589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.538589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130190 (E_RNA) where: Base-Base interactions energy: -413.549 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.001 local terms energy: -160.580364 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.592 (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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -569.390215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.390215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.662827 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.001 local terms energy: -139.111733 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.273 (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: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -539.050145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.050145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.895874 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.325 local terms energy: -135.733209 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -547.392455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.392455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.861859 (E_RNA) where: Base-Base interactions energy: -411.552 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.075 local terms energy: -137.990634 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -491.116680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.116680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.048392 (E_RNA) where: Base-Base interactions energy: -360.731 where: short stacking energy: -138.338 Base-Backbone interact. energy: 1.782 local terms energy: -134.099031 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -41.979 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -598.342628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.563076 (E_RNA) where: Base-Base interactions energy: -438.189 where: short stacking energy: -170.891 Base-Backbone interact. energy: -0.001 local terms energy: -160.373510 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.220 (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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -594.218756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.218756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.376658 (E_RNA) where: Base-Base interactions energy: -437.002 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.004 local terms energy: -157.370681 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.158 (S_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: 140 Temperature: 1.000000 Total energy: -589.742807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.742807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.540455 (E_RNA) where: Base-Base interactions energy: -426.890 where: short stacking energy: -166.919 Base-Backbone interact. energy: -0.156 local terms energy: -163.493654 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.798 (S_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: 140 Temperature: 1.050000 Total energy: -577.060974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.060974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772433 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.002 local terms energy: -153.437254 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.711 (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: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -576.075125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.181391 (E_RNA) where: Base-Base interactions energy: -419.290 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.013 local terms energy: -156.878363 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.106 (S_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: 140 Temperature: 1.150000 Total energy: -570.469392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.469392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.016486 (E_RNA) where: Base-Base interactions energy: -421.747 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.001 local terms energy: -149.268444 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.547 (S_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: 140 Temperature: 1.200000 Total energy: -540.927860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.927860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.318212 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.050 local terms energy: -133.444145 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.390 (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: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -552.115570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.115570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.247859 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.005 local terms energy: -139.911338 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -540.800583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.800583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.078702 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -154.170 Base-Backbone interact. energy: -0.001 local terms energy: -127.700479 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -10.758 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -498.619575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.619575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061085 (E_RNA) where: Base-Base interactions energy: -364.186 where: short stacking energy: -138.006 Base-Backbone interact. energy: 0.587 local terms energy: -136.462008 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -38.165 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: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -601.611183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.611183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.700142 (E_RNA) where: Base-Base interactions energy: -444.241 where: short stacking energy: -175.095 Base-Backbone interact. energy: -0.001 local terms energy: -157.458642 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.089 (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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -595.026975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.026975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638581 (E_RNA) where: Base-Base interactions energy: -433.147 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.001 local terms energy: -162.928517 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -590.314291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.314291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.617278 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -167.111 Base-Backbone interact. energy: -0.200 local terms energy: -159.768342 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.303 (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: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -586.289913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.289913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500959 (E_RNA) where: Base-Base interactions energy: -426.347 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.361 local terms energy: -159.793131 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.211 (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: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -583.559629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.559629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.712736 (E_RNA) where: Base-Base interactions energy: -419.735 where: short stacking energy: -161.377 Base-Backbone interact. energy: -1.443 local terms energy: -162.717834 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -572.667858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.667858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.856035 (E_RNA) where: Base-Base interactions energy: -421.701 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.003 local terms energy: -151.152332 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.188 (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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -545.550677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.550677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.209685 (E_RNA) where: Base-Base interactions energy: -405.320 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.294 local terms energy: -140.596280 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -553.818974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.818974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.248147 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -155.253 Base-Backbone interact. energy: -0.575 local terms energy: -143.110225 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -549.072201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.072201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.841567 (E_RNA) where: Base-Base interactions energy: -421.942 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.009 local terms energy: -127.890121 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.769 (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: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -493.403066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.403066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.268732 (E_RNA) where: Base-Base interactions energy: -368.863 where: short stacking energy: -131.090 Base-Backbone interact. energy: 3.349 local terms energy: -129.754423 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -39.418 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: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -598.743110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.743110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.857287 (E_RNA) where: Base-Base interactions energy: -432.387 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.124 local terms energy: -166.925966 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -596.277184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.277184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.642680 (E_RNA) where: Base-Base interactions energy: -430.375 where: short stacking energy: -166.138 Base-Backbone interact. energy: -0.001 local terms energy: -166.267479 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.365 (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: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -594.850724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.850724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.094431 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.001 local terms energy: -160.186216 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -578.010701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.010701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.332815 (E_RNA) where: Base-Base interactions energy: -414.626 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.148 local terms energy: -163.558901 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -577.596003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.596003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.867768 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.004 local terms energy: -155.540960 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -571.496607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.496607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.836916 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.004 local terms energy: -149.915798 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.340 (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: 142 Temperature: 1.200000 Total energy: -552.251816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.251816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690761 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.061 local terms energy: -142.264327 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -48.619 Dist. restrs. and SS energy: 0.439 (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: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -539.183613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.183613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.744138 (E_RNA) where: Base-Base interactions energy: -408.932 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.489 local terms energy: -130.735221 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -545.901269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.901269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.226252 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.579 local terms energy: -142.795397 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.325 (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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -499.167289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.167289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.402192 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.401 local terms energy: -123.730371 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -605.790083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.932675 (E_RNA) where: Base-Base interactions energy: -436.198 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.000 local terms energy: -169.734798 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.143 (S_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: 143 Temperature: 0.950000 Total energy: -602.464840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.464840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.585686 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.003 local terms energy: -166.267174 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -592.896470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.896470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.978695 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.000 local terms energy: -167.791889 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -589.287998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.287998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.813118 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.001 local terms energy: -159.639422 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.525 (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: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -574.458355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.458355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.698581 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.002 local terms energy: -167.067130 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.240 (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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -564.117057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.117057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.447908 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.008 local terms energy: -143.318398 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -49.577 Dist. restrs. and SS energy: 0.331 (S_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: 143 Temperature: 1.200000 Total energy: -554.021021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.021021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.559485 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.001 local terms energy: -147.356236 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -557.844100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.844100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206760 (E_RNA) where: Base-Base interactions energy: -399.815 where: short stacking energy: -156.559 Base-Backbone interact. energy: -0.009 local terms energy: -158.382025 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -52.223 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -537.231209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.231209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.068571 (E_RNA) where: Base-Base interactions energy: -390.896 where: short stacking energy: -140.249 Base-Backbone interact. energy: -0.034 local terms energy: -147.138518 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.837 (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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -478.230702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.230702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.319497 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -133.276 Base-Backbone interact. energy: -0.016 local terms energy: -123.075903 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -595.861884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.861884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.392009 (E_RNA) where: Base-Base interactions energy: -433.411 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.122 local terms energy: -162.859525 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.530 (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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -594.743035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.743035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.862422 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.000 local terms energy: -160.889702 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -587.205022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.205022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.670115 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.000 local terms energy: -159.095442 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -586.321585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.321585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.852439 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -171.899 Base-Backbone interact. energy: -0.001 local terms energy: -155.674229 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.531 (S_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: 144 Temperature: 1.100000 Total energy: -570.619826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.619826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.097001 (E_RNA) where: Base-Base interactions energy: -421.536 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.001 local terms energy: -149.560312 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.477 (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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -568.881093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.881093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.241682 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.001 local terms energy: -151.769393 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. 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: -553.573312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.573312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.747817 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.013 local terms energy: -143.415313 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.175 (S_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: 144 Temperature: 1.250000 Total energy: -548.639465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.639465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.028295 (E_RNA) where: Base-Base interactions energy: -415.838 where: short stacking energy: -157.554 Base-Backbone interact. energy: -0.004 local terms energy: -133.187055 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -536.966766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.966766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.489128 (E_RNA) where: Base-Base interactions energy: -402.456 where: short stacking energy: -155.037 Base-Backbone interact. energy: -0.175 local terms energy: -134.858342 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.522 (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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -485.783166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.783166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.080567 (E_RNA) where: Base-Base interactions energy: -365.995 where: short stacking energy: -134.068 Base-Backbone interact. energy: -0.006 local terms energy: -121.332351 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -614.464872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.464872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.623573 (E_RNA) where: Base-Base interactions energy: -450.391 where: short stacking energy: -173.070 Base-Backbone interact. energy: -0.001 local terms energy: -164.380489 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -591.184277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.497858 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -164.641 Base-Backbone interact. energy: -0.002 local terms energy: -156.798222 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.314 (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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -586.386093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.386093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.607388 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.031 local terms energy: -157.745324 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.221 (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: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -579.802100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.802100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.388762 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -165.440 Base-Backbone interact. energy: 0.365 local terms energy: -158.081142 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.587 (S_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: 145 Temperature: 1.100000 Total energy: -575.590471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.590471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.867765 (E_RNA) where: Base-Base interactions energy: -426.606 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.002 local terms energy: -149.737001 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -566.774698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.774698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526013 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -156.340 Base-Backbone interact. energy: -0.324 local terms energy: -152.484939 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.751 (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: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -563.480969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.480969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.937869 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.004 local terms energy: -158.284116 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.457 (S_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: 145 Temperature: 1.250000 Total energy: -557.803548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.803548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052049 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.281 local terms energy: -146.908686 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -541.004809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.004809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.256612 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -148.966 Base-Backbone interact. energy: -0.042 local terms energy: -140.321798 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -528.892010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.892010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.323223 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -150.893 Base-Backbone interact. energy: -0.282 local terms energy: -126.877114 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -10.890 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -601.881091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.371260 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -174.868 Base-Backbone interact. energy: -0.000 local terms energy: -164.138658 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.490 (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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -593.524375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.524375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.782014 (E_RNA) where: Base-Base interactions energy: -436.520 where: short stacking energy: -170.286 Base-Backbone interact. energy: -0.157 local terms energy: -157.105017 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.258 (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: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -586.074427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127340 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.652 local terms energy: -157.216468 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.053 (S_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: 146 Temperature: 1.050000 Total energy: -579.223501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.223501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.501065 (E_RNA) where: Base-Base interactions energy: -427.863 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.324 local terms energy: -151.313865 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.278 (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: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -576.789462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.789462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171184 (E_RNA) where: Base-Base interactions energy: -426.531 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.001 local terms energy: -150.639266 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.382 (S_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: 146 Temperature: 1.150000 Total energy: -569.241688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.508606 (E_RNA) where: Base-Base interactions energy: -418.292 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.042 local terms energy: -151.174634 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -561.597605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.597605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.996920 (E_RNA) where: Base-Base interactions energy: -409.683 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.001 local terms energy: -152.312792 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.399 (S_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: 146 Temperature: 1.250000 Total energy: -554.563605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.563605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529368 (E_RNA) where: Base-Base interactions energy: -409.184 where: short stacking energy: -158.823 Base-Backbone interact. energy: 0.189 local terms energy: -147.104498 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -545.075572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.075572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.604908 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.001 local terms energy: -135.795579 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.529 (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: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -529.106980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.106980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.427239 (E_RNA) where: Base-Base interactions energy: -406.126 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.003 local terms energy: -124.024251 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -597.199299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.199299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419602 (E_RNA) where: Base-Base interactions energy: -438.525 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.000 local terms energy: -158.893877 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.220 (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: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -604.090044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.090044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484733 (E_RNA) where: Base-Base interactions energy: -440.237 where: short stacking energy: -171.472 Base-Backbone interact. energy: -0.004 local terms energy: -164.426077 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -595.430725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.430725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.673260 (E_RNA) where: Base-Base interactions energy: -423.781 where: short stacking energy: -162.425 Base-Backbone interact. energy: -0.002 local terms energy: -171.926017 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -32.878 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -584.514807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.514807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.927344 (E_RNA) where: Base-Base interactions energy: -420.190 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.239 local terms energy: -164.498792 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.413 (S_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: 147 Temperature: 1.100000 Total energy: -582.536801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.536801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.102668 (E_RNA) where: Base-Base interactions energy: -430.132 where: short stacking energy: -168.094 Base-Backbone interact. energy: -0.001 local terms energy: -152.969668 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.566 (S_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: 147 Temperature: 1.150000 Total energy: -569.318767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.318767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525964 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -162.931 Base-Backbone interact. energy: 1.465 local terms energy: -147.413521 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.207 (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: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -564.064241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.125115 (E_RNA) where: Base-Base interactions energy: -418.167 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.246 local terms energy: -148.173297 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -545.361980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.902885 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -155.549 Base-Backbone interact. energy: -0.004 local terms energy: -139.544158 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.541 (S_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: 147 Temperature: 1.300000 Total energy: -540.729891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.729891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.885718 (E_RNA) where: Base-Base interactions energy: -398.253 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.074 local terms energy: -142.558842 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -541.711156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.711156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.962024 (E_RNA) where: Base-Base interactions energy: -409.743 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.157 local terms energy: -132.061828 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.251 (S_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: 148 Temperature: 0.900000 Total energy: -601.503637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.503637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.831607 (E_RNA) where: Base-Base interactions energy: -441.153 where: short stacking energy: -169.274 Base-Backbone interact. energy: -0.002 local terms energy: -160.676666 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.328 (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: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -590.990724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.990724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.301461 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -167.927 Base-Backbone interact. energy: -0.240 local terms energy: -163.293681 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -49.783 Dist. restrs. and SS energy: 0.311 (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: 148 Temperature: 1.000000 Total energy: -586.390891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.623137 (E_RNA) where: Base-Base interactions energy: -427.018 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.001 local terms energy: -159.605031 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -577.034899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.034899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418661 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.002 local terms energy: -156.995682 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -584.195200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.195200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.470159 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.287 local terms energy: -156.627357 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -570.055409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.055409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743507 (E_RNA) where: Base-Base interactions energy: -419.229 where: short stacking energy: -159.397 Base-Backbone interact. energy: 0.104 local terms energy: -151.618811 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.688 (S_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: 148 Temperature: 1.200000 Total energy: -550.972586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.972586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.374925 (E_RNA) where: Base-Base interactions energy: -415.502 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.001 local terms energy: -135.872293 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.402 (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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -556.264359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.264359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.678289 (E_RNA) where: Base-Base interactions energy: -417.991 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.007 local terms energy: -138.680886 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -544.715778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.715778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.270898 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.004 local terms energy: -136.985209 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -539.001607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.001607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.214754 (E_RNA) where: Base-Base interactions energy: -403.313 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.007 local terms energy: -135.895016 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.906 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.213 (S_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: 149 Temperature: 0.900000 Total energy: -609.337515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.337515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.527343 (E_RNA) where: Base-Base interactions energy: -445.040 where: short stacking energy: -174.170 Base-Backbone interact. energy: -0.123 local terms energy: -164.364243 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -595.900285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.900285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.288155 (E_RNA) where: Base-Base interactions energy: -430.319 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.002 local terms energy: -165.967782 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.388 (S_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: 149 Temperature: 1.000000 Total energy: -586.364823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.364823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.933926 (E_RNA) where: Base-Base interactions energy: -424.538 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.029 local terms energy: -162.367193 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -587.902917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.902917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.198162 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.001 local terms energy: -164.700532 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -567.542450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.542450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.277434 (E_RNA) where: Base-Base interactions energy: -400.146 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.216 local terms energy: -167.915359 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.735 (S_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: 149 Temperature: 1.150000 Total energy: -557.251376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.251376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.574968 (E_RNA) where: Base-Base interactions energy: -408.821 where: short stacking energy: -153.432 Base-Backbone interact. energy: -0.001 local terms energy: -149.296957 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -562.641335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.641335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289634 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.001 local terms energy: -152.915565 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.648 (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: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -536.276409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.276409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.145436 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.018 local terms energy: -134.637136 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -10.286 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.869 (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: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -544.681734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.681734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130596 (E_RNA) where: Base-Base interactions energy: -405.741 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.006 local terms energy: -139.383680 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.449 (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: 149 Temperature: 1.350000 Total energy: -538.022323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.022323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.243877 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -155.755 Base-Backbone interact. energy: -0.068 local terms energy: -143.842202 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 1.222 (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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -600.555298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.555298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.785165 (E_RNA) where: Base-Base interactions energy: -437.049 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.000 local terms energy: -163.736062 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.230 (S_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: 150 Temperature: 0.950000 Total energy: -602.332105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.332105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.574706 (E_RNA) where: Base-Base interactions energy: -434.263 where: short stacking energy: -164.951 Base-Backbone interact. energy: -0.007 local terms energy: -168.303895 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.243 (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: 150 Temperature: 1.000000 Total energy: -590.794537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.794537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.965093 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.002 local terms energy: -162.968882 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.171 (S_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: 150 Temperature: 1.050000 Total energy: -576.189748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.522930 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.284 local terms energy: -149.217593 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.333 (S_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: 150 Temperature: 1.100000 Total energy: -582.407042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.407042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561347 (E_RNA) where: Base-Base interactions energy: -431.484 where: short stacking energy: -166.262 Base-Backbone interact. energy: -0.413 local terms energy: -150.664436 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.154 (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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -564.574586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.840600 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.004 local terms energy: -151.853615 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. 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: -559.995202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.995202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.310030 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.731 local terms energy: -146.698975 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.315 (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: 3 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -545.848963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.848963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528091 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.002 local terms energy: -142.628255 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.679 (S_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: 150 Temperature: 1.300000 Total energy: -541.762040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.762040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212512 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -151.845 Base-Backbone interact. energy: -0.289 local terms energy: -139.011308 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -544.163791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.163791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.372319 (E_RNA) where: Base-Base interactions energy: -411.414 where: short stacking energy: -156.660 Base-Backbone interact. energy: -0.084 local terms energy: -132.873956 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -600.882972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.882972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.160553 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -174.145 Base-Backbone interact. energy: -0.001 local terms energy: -164.128585 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -52.559 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -602.820241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.945170 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.289 local terms energy: -175.088125 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -51.514 Dist. restrs. and SS energy: 0.125 (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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -592.230365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.230365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683034 (E_RNA) where: Base-Base interactions energy: -437.527 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.002 local terms energy: -156.309938 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -582.803677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.803677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.205430 (E_RNA) where: Base-Base interactions energy: -432.052 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.156 local terms energy: -153.231919 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -578.476485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.476485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.657996 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.075 local terms energy: -151.025163 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.182 (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: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -576.100529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.100529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.484390 (E_RNA) where: Base-Base interactions energy: -423.187 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.001 local terms energy: -154.528965 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -559.644240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.644240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.757416 (E_RNA) where: Base-Base interactions energy: -413.166 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.001 local terms energy: -146.590030 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.113 (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: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -555.382144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.382144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.971048 (E_RNA) where: Base-Base interactions energy: -404.621 where: short stacking energy: -156.424 Base-Backbone interact. energy: -0.001 local terms energy: -151.348616 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.589 (S_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: 151 Temperature: 1.300000 Total energy: -535.339608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.339608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.803936 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.280 local terms energy: -135.562399 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -552.066608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.066608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463389 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.011 local terms energy: -150.828854 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -605.726833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.726833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.832076 (E_RNA) where: Base-Base interactions energy: -446.466 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.001 local terms energy: -159.365484 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -595.693847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.935113 (E_RNA) where: Base-Base interactions energy: -437.271 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.001 local terms energy: -158.662863 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.241 (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: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -592.713544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.713544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292284 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -171.347 Base-Backbone interact. energy: -0.000 local terms energy: -160.166871 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.579 (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: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -594.319370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.319370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.441495 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.002 local terms energy: -161.650248 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.122 (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: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -579.554231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.554231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.040744 (E_RNA) where: Base-Base interactions energy: -420.976 where: short stacking energy: -158.367 Base-Backbone interact. energy: -0.241 local terms energy: -158.824035 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -560.158143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.158143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.405220 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -160.368 Base-Backbone interact. energy: 0.076 local terms energy: -137.886189 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.247 (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: 152 Temperature: 1.200000 Total energy: -562.079061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.079061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436576 (E_RNA) where: Base-Base interactions energy: -416.384 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.005 local terms energy: -146.048168 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.358 (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: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -561.831154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.831154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.032422 (E_RNA) where: Base-Base interactions energy: -419.908 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.008 local terms energy: -142.116417 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.201 (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: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -570.082441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.082441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.214788 (E_RNA) where: Base-Base interactions energy: -421.403 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.001 local terms energy: -148.810655 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.132 (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: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -527.090201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.090201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.873566 (E_RNA) where: Base-Base interactions energy: -396.911 where: short stacking energy: -147.036 Base-Backbone interact. energy: -0.002 local terms energy: -130.960786 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -10.723 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -607.749439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.749439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.951097 (E_RNA) where: Base-Base interactions energy: -441.369 where: short stacking energy: -179.297 Base-Backbone interact. energy: -0.000 local terms energy: -166.581737 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.202 (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: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -597.768043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.840945 (E_RNA) where: Base-Base interactions energy: -437.183 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.360 local terms energy: -160.297687 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.073 (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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -602.767472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.767472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.042995 (E_RNA) where: Base-Base interactions energy: -436.468 where: short stacking energy: -164.138 Base-Backbone interact. energy: -0.001 local terms energy: -166.573674 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.276 (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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -578.503177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.503177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.675127 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.001 local terms energy: -154.190776 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -571.443042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.443042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.775620 (E_RNA) where: Base-Base interactions energy: -420.118 where: short stacking energy: -158.313 Base-Backbone interact. energy: 1.761 local terms energy: -153.418545 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.333 (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: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -569.865364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.865364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494495 (E_RNA) where: Base-Base interactions energy: -421.842 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.588 local terms energy: -148.063879 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.629 (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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -564.394763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.394763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.670786 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.004 local terms energy: -146.677637 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -557.821221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.821221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.583484 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.572 local terms energy: -148.391218 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.762 (S_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: 153 Temperature: 1.300000 Total energy: -552.449663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.449663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334346 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.027 local terms energy: -152.673130 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -539.680577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.680577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.981121 (E_RNA) where: Base-Base interactions energy: -394.463 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.530 local terms energy: -144.988135 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.301 (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: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -596.724964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.724964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.954462 (E_RNA) where: Base-Base interactions energy: -435.530 where: short stacking energy: -175.384 Base-Backbone interact. energy: -0.001 local terms energy: -161.423162 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -595.869070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.869070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.437600 (E_RNA) where: Base-Base interactions energy: -431.522 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.002 local terms energy: -164.913626 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.569 (S_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: 154 Temperature: 1.000000 Total energy: -588.858332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.858332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.239051 (E_RNA) where: Base-Base interactions energy: -426.049 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.575 local terms energy: -162.779314 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -32.512 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -576.739252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.739252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.367596 (E_RNA) where: Base-Base interactions energy: -423.477 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.041 local terms energy: -154.615872 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -584.231938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.231938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.689421 (E_RNA) where: Base-Base interactions energy: -421.065 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.001 local terms energy: -163.926619 where: bonds (distance) C4'-P energy: -29.284 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -568.814634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.161363 (E_RNA) where: Base-Base interactions energy: -416.264 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.013 local terms energy: -152.884171 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.347 (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: 154 Temperature: 1.200000 Total energy: -555.931635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.931635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.293174 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -157.228 Base-Backbone interact. energy: -0.002 local terms energy: -143.161259 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -560.213891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.213891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.685884 (E_RNA) where: Base-Base interactions energy: -405.152 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.577 local terms energy: -154.957214 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.472 (S_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: 154 Temperature: 1.300000 Total energy: -554.110253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.110253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.703286 (E_RNA) where: Base-Base interactions energy: -406.392 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.002 local terms energy: -148.308961 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -536.898951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.898951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.840205 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -150.541 Base-Backbone interact. energy: -0.478 local terms energy: -149.734525 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.941 (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: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -602.910324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.910324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.242633 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.000 local terms energy: -177.470511 where: bonds (distance) C4'-P energy: -34.299 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.332 (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: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -599.774008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.774008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.089061 (E_RNA) where: Base-Base interactions energy: -438.389 where: short stacking energy: -171.014 Base-Backbone interact. energy: -0.004 local terms energy: -162.205328 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -590.983946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.983946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343853 (E_RNA) where: Base-Base interactions energy: -441.145 where: short stacking energy: -172.229 Base-Backbone interact. energy: -0.001 local terms energy: -150.197854 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.360 (S_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: 155 Temperature: 1.050000 Total energy: -574.490292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.490292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.532971 (E_RNA) where: Base-Base interactions energy: -423.213 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.001 local terms energy: -151.329508 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -570.557028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.557028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.811890 (E_RNA) where: Base-Base interactions energy: -406.953 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.007 local terms energy: -163.911889 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -575.206021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.206021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.573248 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -157.372 Base-Backbone interact. energy: -0.002 local terms energy: -158.615053 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.367 (S_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: 155 Temperature: 1.200000 Total energy: -559.150965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.150965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.018222 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.160 local terms energy: -149.123997 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.867 (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: 155 Temperature: 1.250000 Total energy: -560.639875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.639875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255295 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.682 local terms energy: -135.335374 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -549.509169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.509169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.990992 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.002 local terms energy: -141.169919 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.482 (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: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -541.977801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.977801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.484203 (E_RNA) where: Base-Base interactions energy: -416.118 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.011 local terms energy: -126.868879 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -601.217727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.217727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.578406 (E_RNA) where: Base-Base interactions energy: -437.169 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.042 local terms energy: -164.367568 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.693 Dist. restrs. and SS energy: 0.361 (S_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: 156 Temperature: 0.950000 Total energy: -590.657690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.657690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.745590 (E_RNA) where: Base-Base interactions energy: -430.211 where: short stacking energy: -171.584 Base-Backbone interact. energy: -0.001 local terms energy: -161.655584 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -589.701835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.701835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.881734 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -168.845 Base-Backbone interact. energy: -0.617 local terms energy: -152.722014 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -576.795209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.795209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776173 (E_RNA) where: Base-Base interactions energy: -424.801 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.124 local terms energy: -152.850807 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.981 (S_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: 156 Temperature: 1.100000 Total energy: -577.439233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.439233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.763857 (E_RNA) where: Base-Base interactions energy: -420.603 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.003 local terms energy: -157.157893 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.325 (S_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: -570.398109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.398109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.791831 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.576 local terms energy: -142.192045 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.394 (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: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -557.527544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.527544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.860237 (E_RNA) where: Base-Base interactions energy: -412.311 where: short stacking energy: -158.989 Base-Backbone interact. energy: -0.369 local terms energy: -145.179565 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.333 (S_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: 156 Temperature: 1.250000 Total energy: -536.659310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.659310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.981488 (E_RNA) where: Base-Base interactions energy: -396.955 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.067 local terms energy: -139.958895 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -554.126081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.126081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695868 (E_RNA) where: Base-Base interactions energy: -414.335 where: short stacking energy: -163.371 Base-Backbone interact. energy: -0.003 local terms energy: -140.357922 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.570 (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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -555.656837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.656837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.208466 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.001 local terms energy: -142.939017 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.552 (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: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -609.892978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.892978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.028849 (E_RNA) where: Base-Base interactions energy: -446.949 where: short stacking energy: -174.449 Base-Backbone interact. energy: -0.009 local terms energy: -163.229604 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -595.712355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.712355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.419893 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.168 local terms energy: -164.078749 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. 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: -588.788195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.788195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.996813 (E_RNA) where: Base-Base interactions energy: -430.165 where: short stacking energy: -167.967 Base-Backbone interact. energy: -0.329 local terms energy: -158.502834 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.209 (S_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: 157 Temperature: 1.050000 Total energy: -583.326321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.326321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.581940 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.239 local terms energy: -150.204016 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -578.689783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.924607 (E_RNA) where: Base-Base interactions energy: -434.770 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.041 local terms energy: -144.113644 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.235 (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: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -568.530252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.530252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.854429 (E_RNA) where: Base-Base interactions energy: -406.505 where: short stacking energy: -157.434 Base-Backbone interact. energy: -0.012 local terms energy: -162.336957 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.324 (S_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: 157 Temperature: 1.200000 Total energy: -561.347423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.347423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943911 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -162.411 Base-Backbone interact. energy: -0.003 local terms energy: -137.429376 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -550.578386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.578386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.360285 (E_RNA) where: Base-Base interactions energy: -403.782 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.002 local terms energy: -147.576449 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. 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: -539.550774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.550774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.963959 (E_RNA) where: Base-Base interactions energy: -407.067 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.000 local terms energy: -132.897120 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -555.906814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.906814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.849941 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.002 local terms energy: -149.321585 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -594.593991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.593991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.895758 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -162.288 Base-Backbone interact. energy: -0.088 local terms energy: -165.071784 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.302 (S_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: 158 Temperature: 0.950000 Total energy: -591.643678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.643678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.757460 (E_RNA) where: Base-Base interactions energy: -434.311 where: short stacking energy: -174.989 Base-Backbone interact. energy: -0.002 local terms energy: -157.444376 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. 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: -573.530094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.530094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.031747 (E_RNA) where: Base-Base interactions energy: -432.749 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.002 local terms energy: -141.280187 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.502 (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: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -581.265096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.265096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.829113 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.004 local terms energy: -162.192446 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -575.741862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.741862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.874986 (E_RNA) where: Base-Base interactions energy: -428.902 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.043 local terms energy: -146.930366 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.133 (S_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: 158 Temperature: 1.150000 Total energy: -572.456552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.456552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.130848 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.021 local terms energy: -153.707391 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -26.008 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.674 (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: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -573.439221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.439221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220941 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.592 local terms energy: -156.662692 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -555.904031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.904031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.159978 (E_RNA) where: Base-Base interactions energy: -404.558 where: short stacking energy: -158.807 Base-Backbone interact. energy: -0.561 local terms energy: -151.041763 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.256 (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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -546.546215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.546215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.773284 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.010 local terms energy: -135.608907 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -552.820108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.192950 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.004 local terms energy: -139.894713 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. 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: -599.507163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.507163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.634216 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.122 local terms energy: -162.474909 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -580.459454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.459454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.865852 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.048 local terms energy: -157.520641 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -34.130 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.406 (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: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -595.609160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.609160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.713651 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.211 local terms energy: -159.021878 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 0.104 (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: 10 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -585.729823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.729823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041658 (E_RNA) where: Base-Base interactions energy: -422.107 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.000 local terms energy: -163.933745 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.312 (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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -572.036030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.036030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229737 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.010 local terms energy: -147.997472 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -573.401607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.629753 (E_RNA) where: Base-Base interactions energy: -413.672 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.122 local terms energy: -160.481085 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -562.591400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.591400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.770715 (E_RNA) where: Base-Base interactions energy: -419.954 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.291 local terms energy: -142.525536 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.179 (S_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: 159 Temperature: 1.250000 Total energy: -552.027488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.027488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398360 (E_RNA) where: Base-Base interactions energy: -415.631 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.158 local terms energy: -136.610058 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.371 (S_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: 159 Temperature: 1.300000 Total energy: -551.659714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.659714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809127 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -157.707 Base-Backbone interact. energy: 1.815 local terms energy: -140.708992 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.149 (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: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -541.864682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.864682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.410976 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.003 local terms energy: -140.832268 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. 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: -607.779185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.779185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.787036 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.001 local terms energy: -172.499978 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -585.759147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.759147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.030777 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.001 local terms energy: -152.645399 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.272 (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: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -585.259195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672654 (E_RNA) where: Base-Base interactions energy: -433.975 where: short stacking energy: -174.757 Base-Backbone interact. energy: -0.211 local terms energy: -151.486303 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.413 (S_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: 160 Temperature: 1.050000 Total energy: -587.897113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.897113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.143083 (E_RNA) where: Base-Base interactions energy: -423.397 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.006 local terms energy: -164.739693 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -575.219065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.219065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.405660 (E_RNA) where: Base-Base interactions energy: -426.326 where: short stacking energy: -162.623 Base-Backbone interact. energy: -0.036 local terms energy: -149.043499 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.187 (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: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -584.520978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.520978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.765590 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.007 local terms energy: -157.814963 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.245 (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: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -564.516401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.516401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.003941 (E_RNA) where: Base-Base interactions energy: -415.591 where: short stacking energy: -155.702 Base-Backbone interact. energy: -0.122 local terms energy: -149.291019 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.488 (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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -550.071065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.071065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.161156 (E_RNA) where: Base-Base interactions energy: -399.759 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.001 local terms energy: -150.400956 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.090 (S_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: 160 Temperature: 1.300000 Total energy: -550.787693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.787693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.585990 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.004 local terms energy: -150.614798 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -544.085813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.085813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.986375 (E_RNA) where: Base-Base interactions energy: -399.215 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.002 local terms energy: -145.769313 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.901 (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: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -606.590139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.590139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.856554 (E_RNA) where: Base-Base interactions energy: -439.588 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.280 local terms energy: -166.988979 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.266 (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: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -598.867698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.867698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.191852 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.001 local terms energy: -168.415860 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.324 (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: 161 Temperature: 1.000000 Total energy: -576.611362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.611362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705584 (E_RNA) where: Base-Base interactions energy: -435.606 where: short stacking energy: -166.692 Base-Backbone interact. energy: -0.001 local terms energy: -141.098162 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -588.135020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.135020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.310049 (E_RNA) where: Base-Base interactions energy: -426.244 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.001 local terms energy: -163.588818 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -577.789069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.789069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.995027 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.001 local terms energy: -162.531511 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -576.855926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.855926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.334602 (E_RNA) where: Base-Base interactions energy: -420.944 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.007 local terms energy: -156.383616 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.479 (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: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -539.327912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.327912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.412813 (E_RNA) where: Base-Base interactions energy: -400.385 where: short stacking energy: -151.357 Base-Backbone interact. energy: -0.005 local terms energy: -139.022362 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -43.912 Dist. restrs. and SS energy: 0.085 (S_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: 161 Temperature: 1.250000 Total energy: -542.668280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.668280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.895965 (E_RNA) where: Base-Base interactions energy: -397.580 where: short stacking energy: -151.573 Base-Backbone interact. energy: -0.413 local terms energy: -144.902312 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.228 (S_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: 161 Temperature: 1.300000 Total energy: -552.048876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.048876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.203327 (E_RNA) where: Base-Base interactions energy: -415.478 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.008 local terms energy: -136.717647 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.154 (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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -526.363301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.363301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.749906 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -149.495 Base-Backbone interact. energy: 0.529 local terms energy: -141.611700 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -601.238705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.238705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.756732 (E_RNA) where: Base-Base interactions energy: -436.417 where: short stacking energy: -171.772 Base-Backbone interact. energy: -0.007 local terms energy: -165.332516 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.518 (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: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -596.288341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.288341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.918938 (E_RNA) where: Base-Base interactions energy: -431.727 where: short stacking energy: -172.174 Base-Backbone interact. energy: -0.000 local terms energy: -165.191335 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. 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: -577.911072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.911072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049324 (E_RNA) where: Base-Base interactions energy: -427.239 where: short stacking energy: -163.012 Base-Backbone interact. energy: -0.001 local terms energy: -150.809145 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.138 (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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -577.797199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.797199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.192836 (E_RNA) where: Base-Base interactions energy: -430.160 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.001 local terms energy: -148.458983 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -575.826831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.367280 (E_RNA) where: Base-Base interactions energy: -417.429 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.041 local terms energy: -158.896777 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -579.239659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.239659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.528848 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.290 local terms energy: -150.563187 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -566.509865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.509865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.189384 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.001 local terms energy: -158.147230 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.680 (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: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -547.172361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.172361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579919 (E_RNA) where: Base-Base interactions energy: -403.849 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.003 local terms energy: -143.727980 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.408 (S_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: 162 Temperature: 1.300000 Total energy: -536.097465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.097465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.620982 (E_RNA) where: Base-Base interactions energy: -393.427 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.000 local terms energy: -143.498166 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -547.838472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.838472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.588422 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -157.589 Base-Backbone interact. energy: -0.178 local terms energy: -142.683965 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -607.297684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.297684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.436526 (E_RNA) where: Base-Base interactions energy: -444.573 where: short stacking energy: -173.861 Base-Backbone interact. energy: -0.122 local terms energy: -162.741775 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.139 (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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -601.840536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.840536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.311735 (E_RNA) where: Base-Base interactions energy: -429.839 where: short stacking energy: -165.914 Base-Backbone interact. energy: -0.042 local terms energy: -172.430559 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -33.533 flat angles C4'-P-C4' energy: -33.563 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -52.758 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. 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: -578.315969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.315969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637893 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.002 local terms energy: -153.212969 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -582.787557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.787557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.137554 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.005 local terms energy: -161.313272 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -583.302743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.302743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.763245 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.122 local terms energy: -162.059509 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -574.313685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.313685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.602657 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -158.866 Base-Backbone interact. energy: -0.097 local terms energy: -156.105560 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -566.853961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047582 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.000 local terms energy: -155.467845 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -51.143 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -549.050485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.050485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.866025 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.088 local terms energy: -131.004020 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.816 (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: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -556.316236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.948292 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.007 local terms energy: -152.070688 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.632 (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: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -533.199625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.199625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.542350 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.597 local terms energy: -137.891206 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -597.743089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.743089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.984764 (E_RNA) where: Base-Base interactions energy: -434.300 where: short stacking energy: -162.625 Base-Backbone interact. energy: -0.000 local terms energy: -163.684442 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -596.867707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.986610 (E_RNA) where: Base-Base interactions energy: -433.732 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.239 local terms energy: -166.043411 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -589.000327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.267621 (E_RNA) where: Base-Base interactions energy: -427.912 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.046 local terms energy: -161.309090 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -578.969479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.969479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.327050 (E_RNA) where: Base-Base interactions energy: -430.139 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.008 local terms energy: -149.180446 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.358 (S_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: 164 Temperature: 1.100000 Total energy: -566.712888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.318930 (E_RNA) where: Base-Base interactions energy: -428.272 where: short stacking energy: -165.635 Base-Backbone interact. energy: -0.212 local terms energy: -139.907377 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -565.785253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.785253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095126 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.001 local terms energy: -157.045241 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.310 (S_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: 164 Temperature: 1.200000 Total energy: -558.114937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.114937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.421014 (E_RNA) where: Base-Base interactions energy: -401.356 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.737 local terms energy: -156.328704 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.306 (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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -550.732569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.732569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088094 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.002 local terms energy: -138.522784 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -528.285348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.285348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203015 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.036 local terms energy: -124.555375 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.918 (S_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: 164 Temperature: 1.350000 Total energy: -541.417282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.417282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.831348 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.587 local terms energy: -139.525079 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -43.470 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. 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: -600.187304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.187304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.434637 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -170.298 Base-Backbone interact. energy: -0.004 local terms energy: -164.727445 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -595.974979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.974979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.139112 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.042 local terms energy: -164.046979 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -592.783922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.783922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945180 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.003 local terms energy: -167.049617 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 0.161 (S_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: 165 Temperature: 1.050000 Total energy: -571.515155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.515155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.749715 (E_RNA) where: Base-Base interactions energy: -430.231 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.003 local terms energy: -142.895481 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -573.624995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.624995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.807490 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.124 local terms energy: -153.445808 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.182 (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: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -564.247691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.247691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.694014 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -154.118 Base-Backbone interact. energy: -0.014 local terms energy: -149.635088 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.446 (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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -562.531489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.531489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.409015 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.001 local terms energy: -154.791225 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -551.682827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.682827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947878 (E_RNA) where: Base-Base interactions energy: -407.431 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.007 local terms energy: -144.509951 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.265 (S_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: 165 Temperature: 1.300000 Total energy: -541.041579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.041579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523820 (E_RNA) where: Base-Base interactions energy: -411.970 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.066 local terms energy: -131.172869 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -531.041393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.041393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116842 (E_RNA) where: Base-Base interactions energy: -389.510 where: short stacking energy: -141.609 Base-Backbone interact. energy: -0.045 local terms energy: -141.561963 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -593.877827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.877827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.964307 (E_RNA) where: Base-Base interactions energy: -433.121 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.000 local terms energy: -160.842995 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.086 (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: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -592.599499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.599499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.103433 (E_RNA) where: Base-Base interactions energy: -435.114 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.002 local terms energy: -157.987600 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.504 (S_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: 166 Temperature: 1.000000 Total energy: -579.625964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.625964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.777583 (E_RNA) where: Base-Base interactions energy: -433.873 where: short stacking energy: -168.499 Base-Backbone interact. energy: 0.097 local terms energy: -146.047605 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -586.280813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.280813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.541744 (E_RNA) where: Base-Base interactions energy: -432.078 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.001 local terms energy: -154.462594 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.261 (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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -564.514086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.514086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179361 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.002 local terms energy: -141.331412 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.665 (S_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: -566.880904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.880904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.347523 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.001 local terms energy: -156.050773 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.467 (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: 166 Temperature: 1.200000 Total energy: -557.272268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.272268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.218896 (E_RNA) where: Base-Base interactions energy: -410.119 where: short stacking energy: -161.159 Base-Backbone interact. energy: -0.027 local terms energy: -148.331325 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -567.891261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.891261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508795 (E_RNA) where: Base-Base interactions energy: -415.062 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.587 local terms energy: -153.488934 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -548.970682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.970682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.711530 (E_RNA) where: Base-Base interactions energy: -400.255 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.001 local terms energy: -149.456021 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.741 (S_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: -542.737168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.737168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.037999 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -162.172 Base-Backbone interact. energy: -0.044 local terms energy: -138.369825 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.301 (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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -596.638446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.638446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.899973 (E_RNA) where: Base-Base interactions energy: -442.663 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.156 local terms energy: -154.080623 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.262 (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: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -592.311646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.311646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520711 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.002 local terms energy: -165.127281 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -589.741470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.741470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.885593 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.804 local terms energy: -158.456479 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.144 (S_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: 167 Temperature: 1.050000 Total energy: -587.114926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.329537 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.211 local terms energy: -160.330501 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.215 (S_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: -568.438498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.438498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.760840 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -162.271 Base-Backbone interact. energy: -0.006 local terms energy: -150.063236 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.322 (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: 167 Temperature: 1.150000 Total energy: -570.022559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.022559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.507047 (E_RNA) where: Base-Base interactions energy: -424.140 where: short stacking energy: -167.283 Base-Backbone interact. energy: -0.005 local terms energy: -146.361444 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.484 (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: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -563.664091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.137605 (E_RNA) where: Base-Base interactions energy: -409.120 where: short stacking energy: -158.258 Base-Backbone interact. energy: -0.000 local terms energy: -155.017001 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -554.603243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.603243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.891043 (E_RNA) where: Base-Base interactions energy: -409.767 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.002 local terms energy: -146.024550 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -543.285407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.285407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.670437 (E_RNA) where: Base-Base interactions energy: -403.664 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.001 local terms energy: -140.005500 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.385 (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: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -548.610956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.610956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.133860 (E_RNA) where: Base-Base interactions energy: -393.957 where: short stacking energy: -145.112 Base-Backbone interact. energy: -0.161 local terms energy: -155.201159 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -599.050738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.050738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.204520 (E_RNA) where: Base-Base interactions energy: -437.852 where: short stacking energy: -167.476 Base-Backbone interact. energy: -0.002 local terms energy: -162.229487 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -50.652 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -594.374486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.374486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.860346 (E_RNA) where: Base-Base interactions energy: -435.261 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.083 local terms energy: -159.516424 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -594.830962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.830962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.197681 (E_RNA) where: Base-Base interactions energy: -423.626 where: short stacking energy: -166.569 Base-Backbone interact. energy: -0.587 local terms energy: -170.984424 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.367 (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: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -580.087548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.087548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.325294 (E_RNA) where: Base-Base interactions energy: -420.938 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.176 local terms energy: -159.220740 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -51.611 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -580.358860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.358860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.795804 (E_RNA) where: Base-Base interactions energy: -419.629 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.486 local terms energy: -160.680978 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -51.903 Dist. restrs. and SS energy: 0.437 (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: 168 Temperature: 1.150000 Total energy: -573.644511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.829309 (E_RNA) where: Base-Base interactions energy: -423.126 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.007 local terms energy: -150.696000 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -563.232401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.232401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.586119 (E_RNA) where: Base-Base interactions energy: -418.467 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.005 local terms energy: -145.232163 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -545.288203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.288203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.512819 (E_RNA) where: Base-Base interactions energy: -412.195 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.016 local terms energy: -133.301863 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.225 (S_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: 168 Temperature: 1.300000 Total energy: -546.700636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.700636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.975053 (E_RNA) where: Base-Base interactions energy: -406.534 where: short stacking energy: -155.698 Base-Backbone interact. energy: -0.007 local terms energy: -140.434737 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.274 (S_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: 168 Temperature: 1.350000 Total energy: -530.993545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.993545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.559308 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.012 local terms energy: -120.176603 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -601.282391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.282391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.532523 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.001 local terms energy: -168.488747 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -591.016870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.016870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.522809 (E_RNA) where: Base-Base interactions energy: -428.292 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.005 local terms energy: -163.225505 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.506 (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: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -595.983750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.522089 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -166.810 Base-Backbone interact. energy: -0.004 local terms energy: -160.213433 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -587.943989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.338208 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -163.197 Base-Backbone interact. energy: -0.057 local terms energy: -163.496733 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -581.346569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.645374 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -157.648 Base-Backbone interact. energy: -0.157 local terms energy: -155.901638 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.299 (S_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: 169 Temperature: 1.150000 Total energy: -574.077510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.077510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.656707 (E_RNA) where: Base-Base interactions energy: -422.572 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.002 local terms energy: -152.082562 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -557.644549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.644549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.105277 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -160.163 Base-Backbone interact. energy: -0.082 local terms energy: -149.015383 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.461 (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: 169 Temperature: 1.250000 Total energy: -566.971457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.915308 (E_RNA) where: Base-Base interactions energy: -416.167 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.003 local terms energy: -151.744598 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.944 (S_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: 169 Temperature: 1.300000 Total energy: -532.817747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.817747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.248872 (E_RNA) where: Base-Base interactions energy: -396.370 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.002 local terms energy: -136.876989 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.431 (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: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -523.278576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.707717 (E_RNA) where: Base-Base interactions energy: -384.190 where: short stacking energy: -144.938 Base-Backbone interact. energy: -0.001 local terms energy: -139.515901 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -46.008 Dist. restrs. and SS energy: 0.429 (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: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -602.477915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.477915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.670970 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -169.361 Base-Backbone interact. energy: -0.002 local terms energy: -165.026096 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -36.305 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.193 (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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -600.084596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.084596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.289865 (E_RNA) where: Base-Base interactions energy: -431.231 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.587 local terms energy: -168.471839 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -580.547890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.547890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.274042 (E_RNA) where: Base-Base interactions energy: -430.567 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.004 local terms energy: -150.703071 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -49.488 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -580.418466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.418466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.465826 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.559 local terms energy: -152.452173 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.047 (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: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -574.519754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.519754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.876176 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.212 local terms energy: -142.006593 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.356 (S_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: 170 Temperature: 1.150000 Total energy: -569.287956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.287956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.507608 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -167.647 Base-Backbone interact. energy: -0.543 local terms energy: -143.852839 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.220 (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: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -566.403540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.130546 (E_RNA) where: Base-Base interactions energy: -411.121 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.126 local terms energy: -155.883628 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -48.417 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: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -560.989548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.989548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654700 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.001 local terms energy: -147.448224 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -540.921190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.921190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.511177 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.042 local terms energy: -134.195244 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.590 (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: 170 Temperature: 1.350000 Total energy: -522.440422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.440422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.162136 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.010 local terms energy: -126.825210 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -10.509 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.722 (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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -595.479150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.479150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.578914 (E_RNA) where: Base-Base interactions energy: -442.471 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.000 local terms energy: -153.107228 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -598.271606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.271606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.447656 (E_RNA) where: Base-Base interactions energy: -432.399 where: short stacking energy: -167.524 Base-Backbone interact. energy: -0.001 local terms energy: -166.047667 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.176 (S_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: 171 Temperature: 1.000000 Total energy: -592.237680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.237680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.906512 (E_RNA) where: Base-Base interactions energy: -429.365 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.000 local terms energy: -163.541160 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.669 (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: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -593.259310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.259310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.676702 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.048 local terms energy: -161.041035 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.417 (S_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: -575.130016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.130016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.678078 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.000 local terms energy: -150.129823 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -574.389197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.876403 (E_RNA) where: Base-Base interactions energy: -425.241 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.001 local terms energy: -150.949653 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -564.103361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.681480 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.128 local terms energy: -146.329344 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.578 (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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -557.206712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.206712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.330374 (E_RNA) where: Base-Base interactions energy: -415.302 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.150 local terms energy: -141.878255 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -11.703 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 0.124 (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: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -554.403302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.649802 (E_RNA) where: Base-Base interactions energy: -411.898 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.005 local terms energy: -142.747108 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.247 (S_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: -535.407716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.407716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.951040 (E_RNA) where: Base-Base interactions energy: -398.839 where: short stacking energy: -149.319 Base-Backbone interact. energy: -0.001 local terms energy: -137.315881 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -603.518112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.518112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.759727 (E_RNA) where: Base-Base interactions energy: -437.321 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.293 local terms energy: -166.883031 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -593.887158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.887158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061789 (E_RNA) where: Base-Base interactions energy: -431.848 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.000 local terms energy: -162.213564 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -585.401872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.401872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.684523 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.486 local terms energy: -165.314918 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.283 (S_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: 172 Temperature: 1.050000 Total energy: -590.079703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.079703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.776107 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.292 local terms energy: -159.495034 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.696 (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: 172 Temperature: 1.100000 Total energy: -578.406568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.406568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.651715 (E_RNA) where: Base-Base interactions energy: -420.323 where: short stacking energy: -166.796 Base-Backbone interact. energy: -0.001 local terms energy: -158.328158 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.245 (S_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: 172 Temperature: 1.150000 Total energy: -570.977696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.977696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.673700 (E_RNA) where: Base-Base interactions energy: -426.542 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.003 local terms energy: -146.603481 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -558.007809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.007809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.240030 (E_RNA) where: Base-Base interactions energy: -415.791 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.003 local terms energy: -142.445881 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -561.267478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.267478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.848918 (E_RNA) where: Base-Base interactions energy: -409.217 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.002 local terms energy: -152.630674 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.581 (S_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: 172 Temperature: 1.300000 Total energy: -551.220636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.220636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.629447 (E_RNA) where: Base-Base interactions energy: -401.621 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.123 local terms energy: -150.296329 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -542.594280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.843380 (E_RNA) where: Base-Base interactions energy: -399.139 where: short stacking energy: -160.015 Base-Backbone interact. energy: -0.159 local terms energy: -144.545392 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 1.249 (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: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -599.229773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.229773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.433809 (E_RNA) where: Base-Base interactions energy: -441.523 where: short stacking energy: -171.069 Base-Backbone interact. energy: -0.330 local terms energy: -158.496944 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -597.085098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.085098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.378880 (E_RNA) where: Base-Base interactions energy: -432.862 where: short stacking energy: -171.561 Base-Backbone interact. energy: -0.172 local terms energy: -164.345364 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.294 (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: 173 Temperature: 1.000000 Total energy: -595.369020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.369020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.538745 (E_RNA) where: Base-Base interactions energy: -435.719 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.001 local terms energy: -159.818417 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.170 (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: 173 Temperature: 1.050000 Total energy: -585.416631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.416631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.578323 (E_RNA) where: Base-Base interactions energy: -424.706 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.008 local terms energy: -160.864617 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.162 (S_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: -586.811012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.811012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.124893 (E_RNA) where: Base-Base interactions energy: -422.345 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.002 local terms energy: -164.872312 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -564.823592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.823592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.127969 (E_RNA) where: Base-Base interactions energy: -413.611 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.157 local terms energy: -151.360108 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -558.433130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.433130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.674417 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -163.829 Base-Backbone interact. energy: -0.007 local terms energy: -143.477163 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.241 (S_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: 173 Temperature: 1.250000 Total energy: -554.075413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885748 (E_RNA) where: Base-Base interactions energy: -408.333 where: short stacking energy: -165.011 Base-Backbone interact. energy: -0.003 local terms energy: -146.550243 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -45.553 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: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -562.850423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.850423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.892858 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.003 local terms energy: -153.999434 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 1.042 (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: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -551.225896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.225896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.597584 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.133 local terms energy: -143.841323 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -597.249071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.249071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.346622 (E_RNA) where: Base-Base interactions energy: -438.274 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.001 local terms energy: -159.071931 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -601.065255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.177026 (E_RNA) where: Base-Base interactions energy: -438.853 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.002 local terms energy: -162.785443 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -592.156568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.156568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.455855 (E_RNA) where: Base-Base interactions energy: -440.525 where: short stacking energy: -172.891 Base-Backbone interact. energy: -0.003 local terms energy: -151.928228 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.299 (S_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: 174 Temperature: 1.050000 Total energy: -584.170437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.170437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.313963 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.001 local terms energy: -156.427286 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.144 (S_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: -577.998965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.998965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.430281 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.001 local terms energy: -147.195656 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.431 (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: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -580.167459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.167459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.397533 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -165.867 Base-Backbone interact. energy: -0.002 local terms energy: -149.384667 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.230 (S_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: 174 Temperature: 1.200000 Total energy: -563.358594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160781 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.002 local terms energy: -159.072459 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -561.779967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.779967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.189925 (E_RNA) where: Base-Base interactions energy: -406.768 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.001 local terms energy: -155.420959 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.410 (S_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: 174 Temperature: 1.300000 Total energy: -554.468839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.468839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811803 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.787 local terms energy: -145.156248 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -536.554240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.554240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.374412 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.002 local terms energy: -141.962667 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -600.705590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.705590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.041079 (E_RNA) where: Base-Base interactions energy: -436.921 where: short stacking energy: -168.061 Base-Backbone interact. energy: -0.001 local terms energy: -164.119396 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -596.324250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.324250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.459885 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -167.732 Base-Backbone interact. energy: -0.024 local terms energy: -161.792027 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.136 (S_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: 175 Temperature: 1.000000 Total energy: -590.212565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.490623 (E_RNA) where: Base-Base interactions energy: -429.754 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.123 local terms energy: -160.613978 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.278 (S_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: 175 Temperature: 1.050000 Total energy: -576.349780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.349780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823112 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.125 local terms energy: -154.330682 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.473 (S_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: 175 Temperature: 1.100000 Total energy: -572.457683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.457683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777057 (E_RNA) where: Base-Base interactions energy: -424.299 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.032 local terms energy: -148.445559 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.319 (S_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: 175 Temperature: 1.150000 Total energy: -560.560151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.005723 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.000 local terms energy: -141.857177 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.446 (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: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -564.292510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.292510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.608669 (E_RNA) where: Base-Base interactions energy: -421.639 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.001 local terms energy: -143.825175 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -554.756583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.756583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.316667 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -157.249 Base-Backbone interact. energy: -0.136 local terms energy: -141.143865 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.560 (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: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -549.271525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.271525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.164715 (E_RNA) where: Base-Base interactions energy: -398.290 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.003 local terms energy: -152.498125 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -526.601817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.601817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.105269 (E_RNA) where: Base-Base interactions energy: -383.227 where: short stacking energy: -142.457 Base-Backbone interact. energy: -0.455 local terms energy: -145.423181 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 2.503 (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: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -607.731803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.731803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.797772 (E_RNA) where: Base-Base interactions energy: -446.922 where: short stacking energy: -173.888 Base-Backbone interact. energy: -0.238 local terms energy: -160.866765 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -585.885004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.885004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.202982 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.001 local terms energy: -160.839324 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.318 (S_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: 176 Temperature: 1.000000 Total energy: -598.100588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.100588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.292209 (E_RNA) where: Base-Base interactions energy: -435.950 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.001 local terms energy: -162.340573 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.192 (S_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: 176 Temperature: 1.050000 Total energy: -580.349055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.349055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.487092 (E_RNA) where: Base-Base interactions energy: -422.168 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.001 local terms energy: -158.318089 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.138 (S_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: 176 Temperature: 1.100000 Total energy: -581.966526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.966526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.246195 (E_RNA) where: Base-Base interactions energy: -429.084 where: short stacking energy: -164.375 Base-Backbone interact. energy: -0.002 local terms energy: -153.160525 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -565.560244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.560244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158401 (E_RNA) where: Base-Base interactions energy: -419.115 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.005 local terms energy: -147.038933 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.598 (S_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: 176 Temperature: 1.200000 Total energy: -551.576864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.576864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.087395 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -150.804 Base-Backbone interact. energy: -0.000 local terms energy: -153.176478 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.511 (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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -540.687024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.687024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.969651 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -149.153 Base-Backbone interact. energy: -0.883 local terms energy: -138.194697 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -561.263049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.439119 (E_RNA) where: Base-Base interactions energy: -406.564 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.003 local terms energy: -154.872278 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.176 (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: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -527.876849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.876849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.458149 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.578 local terms energy: -126.221350 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -597.112536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.356361 (E_RNA) where: Base-Base interactions energy: -437.120 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.247 local terms energy: -159.989687 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -587.887631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148711 (E_RNA) where: Base-Base interactions energy: -429.186 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.001 local terms energy: -158.961888 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.261 (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: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -585.870163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.870163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.206478 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -165.542 Base-Backbone interact. energy: 1.142 local terms energy: -155.537612 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.336 (S_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: -580.135037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.626329 (E_RNA) where: Base-Base interactions energy: -428.087 where: short stacking energy: -167.043 Base-Backbone interact. energy: -0.002 local terms energy: -152.537533 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.491 (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: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -576.656294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.656294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.920762 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -161.478 Base-Backbone interact. energy: -0.041 local terms energy: -159.993051 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -559.449560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.449560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.684615 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.151 local terms energy: -137.784910 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.235 (S_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: -570.123039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.123039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547008 (E_RNA) where: Base-Base interactions energy: -423.209 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.002 local terms energy: -147.336155 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -553.450071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.450071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.064483 (E_RNA) where: Base-Base interactions energy: -405.938 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.831 local terms energy: -147.295454 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.614 (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: 177 Temperature: 1.300000 Total energy: -542.603092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.603092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.343626 (E_RNA) where: Base-Base interactions energy: -408.746 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.289 local terms energy: -134.309214 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -532.012571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.012571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.554602 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.004 local terms energy: -142.692931 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -598.125548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.125548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.238885 (E_RNA) where: Base-Base interactions energy: -439.962 where: short stacking energy: -168.963 Base-Backbone interact. energy: -0.041 local terms energy: -158.462003 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -594.766946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.766946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.924505 (E_RNA) where: Base-Base interactions energy: -433.563 where: short stacking energy: -171.677 Base-Backbone interact. energy: -0.001 local terms energy: -162.015379 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -585.487249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.487249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.737446 (E_RNA) where: Base-Base interactions energy: -423.571 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.001 local terms energy: -162.165396 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.250 (S_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: -587.373539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.504146 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.002 local terms energy: -158.086323 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.131 (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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -575.874263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.874263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125585 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -173.108 Base-Backbone interact. energy: -0.004 local terms energy: -141.694205 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.251 (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: 178 Temperature: 1.150000 Total energy: -577.509912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.509912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.749318 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -169.222 Base-Backbone interact. energy: 2.069 local terms energy: -150.938026 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.239 (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: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -559.745470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.101258 (E_RNA) where: Base-Base interactions energy: -411.794 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.158 local terms energy: -148.149447 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.356 (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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -551.426501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.426501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130165 (E_RNA) where: Base-Base interactions energy: -419.236 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.005 local terms energy: -134.324689 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -544.735905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.735905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294928 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -160.366 Base-Backbone interact. energy: -0.009 local terms energy: -135.569423 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: 0.559 (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: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -541.503212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.503212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.930755 (E_RNA) where: Base-Base interactions energy: -405.323 where: short stacking energy: -155.085 Base-Backbone interact. energy: -0.002 local terms energy: -136.935103 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -595.925385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.925385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.304817 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -174.344153 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.379 (S_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: 179 Temperature: 0.950000 Total energy: -597.214072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.214072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.027501 (E_RNA) where: Base-Base interactions energy: -433.214 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.000 local terms energy: -164.812752 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -586.146611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.146611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.414377 (E_RNA) where: Base-Base interactions energy: -426.263 where: short stacking energy: -168.625 Base-Backbone interact. energy: -0.534 local terms energy: -160.982371 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -583.956286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.956286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.346074 (E_RNA) where: Base-Base interactions energy: -424.583 where: short stacking energy: -165.247 Base-Backbone interact. energy: -0.004 local terms energy: -159.758889 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.390 (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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -579.478427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.478427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.626187 (E_RNA) where: Base-Base interactions energy: -422.374 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.041 local terms energy: -157.210992 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.148 (S_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: -574.563445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.563445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.653167 (E_RNA) where: Base-Base interactions energy: -428.123 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.016 local terms energy: -147.513827 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 1.090 (S_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: 179 Temperature: 1.200000 Total energy: -569.617539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.617539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.107746 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.213 local terms energy: -150.934429 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -563.598161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.598161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986496 (E_RNA) where: Base-Base interactions energy: -424.808 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.002 local terms energy: -139.177633 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -534.088072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.088072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.325662 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.022 local terms energy: -131.797645 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -535.592529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.592529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813377 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.242 local terms energy: -124.438055 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -609.264352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.264352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.340355 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -171.223 Base-Backbone interact. energy: -0.001 local terms energy: -170.535996 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -52.592 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -610.397129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.397129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.734222 (E_RNA) where: Base-Base interactions energy: -444.064 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.001 local terms energy: -167.186731 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -52.518 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -586.769023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.769023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.110372 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.001 local terms energy: -153.481320 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.341 (S_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: 180 Temperature: 1.050000 Total energy: -581.704168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.704168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.278245 (E_RNA) where: Base-Base interactions energy: -429.870 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.157 local terms energy: -153.420714 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -50.393 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -573.261743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.261743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.943146 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.174 local terms energy: -161.317463 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.681 (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: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -572.504201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.504201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.809163 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.001 local terms energy: -162.860206 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.305 (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: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -569.554782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.554782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.936177 (E_RNA) where: Base-Base interactions energy: -409.654 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.242 local terms energy: -160.799122 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -564.682899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.682899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928315 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.009 local terms energy: -148.458434 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.245 (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: 180 Temperature: 1.300000 Total energy: -560.584024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.195176 (E_RNA) where: Base-Base interactions energy: -412.069 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.287 local terms energy: -149.495731 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -532.378872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.582195 (E_RNA) where: Base-Base interactions energy: -394.470 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.008 local terms energy: -139.868506 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -606.316735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.316735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.576326 (E_RNA) where: Base-Base interactions energy: -437.730 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.238 local terms energy: -168.608203 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 0.260 (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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -588.763449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.763449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.052490 (E_RNA) where: Base-Base interactions energy: -432.716 where: short stacking energy: -165.293 Base-Backbone interact. energy: -0.126 local terms energy: -156.210411 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. 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: -592.575605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.575605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.641428 (E_RNA) where: Base-Base interactions energy: -432.348 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.239 local terms energy: -160.054389 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -585.410808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.410808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681144 (E_RNA) where: Base-Base interactions energy: -432.847 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.000 local terms energy: -152.833193 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.270 (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: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -580.068501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178132 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.576 local terms energy: -155.723475 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.110 (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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -566.132268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.747630 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.001 local terms energy: -154.899091 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -571.002379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.002379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.553644 (E_RNA) where: Base-Base interactions energy: -411.949 where: short stacking energy: -161.051 Base-Backbone interact. energy: 0.040 local terms energy: -159.645291 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.551 (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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -553.297904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.110741 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.048 local terms energy: -144.521223 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -549.591122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.591122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.349835 (E_RNA) where: Base-Base interactions energy: -409.253 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.013 local terms energy: -141.083952 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.759 (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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -522.747923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.747923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.471486 (E_RNA) where: Base-Base interactions energy: -386.665 where: short stacking energy: -144.494 Base-Backbone interact. energy: -0.008 local terms energy: -137.798398 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -45.352 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: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -600.461310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.461310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.648764 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.003 local terms energy: -167.956192 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.187 (S_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: 182 Temperature: 0.950000 Total energy: -600.111024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.111024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.455427 (E_RNA) where: Base-Base interactions energy: -436.140 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.000 local terms energy: -164.315259 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.344 (S_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: 182 Temperature: 1.000000 Total energy: -584.833081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.833081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164704 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -162.478 Base-Backbone interact. energy: -0.005 local terms energy: -162.775743 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.332 (S_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: 182 Temperature: 1.050000 Total energy: -599.540886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.540886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.729110 (E_RNA) where: Base-Base interactions energy: -437.623 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.000 local terms energy: -162.105432 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.188 (S_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: 182 Temperature: 1.100000 Total energy: -571.082088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381107 (E_RNA) where: Base-Base interactions energy: -432.312 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.001 local terms energy: -139.067565 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -579.360581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.360581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.575094 (E_RNA) where: Base-Base interactions energy: -420.813 where: short stacking energy: -165.268 Base-Backbone interact. energy: -0.006 local terms energy: -158.755958 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.215 (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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -572.773662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.773662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.012095 (E_RNA) where: Base-Base interactions energy: -418.165 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.001 local terms energy: -155.075588 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -568.057070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.057070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.047879 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.002 local terms energy: -152.895404 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.693 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.991 (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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -539.860411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.860411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.409240 (E_RNA) where: Base-Base interactions energy: -401.171 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.003 local terms energy: -139.234787 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -48.057 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -540.307244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.307244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.898386 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.002 local terms energy: -132.544006 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -597.958657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.198532 (E_RNA) where: Base-Base interactions energy: -432.760 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.002 local terms energy: -165.436263 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.240 (S_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: 183 Temperature: 0.950000 Total energy: -587.997093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.997093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.100653 (E_RNA) where: Base-Base interactions energy: -419.057 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.014 local terms energy: -169.060340 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -31.717 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -598.622666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.622666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.166624 (E_RNA) where: Base-Base interactions energy: -433.728 where: short stacking energy: -170.505 Base-Backbone interact. energy: -0.001 local terms energy: -165.438076 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.544 (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: 183 Temperature: 1.050000 Total energy: -572.813986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.813986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399808 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.415 local terms energy: -146.492509 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.586 (S_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: 183 Temperature: 1.100000 Total energy: -579.529941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.529941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.969690 (E_RNA) where: Base-Base interactions energy: -423.674 where: short stacking energy: -169.929 Base-Backbone interact. energy: -0.001 local terms energy: -156.295588 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.440 (S_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: 183 Temperature: 1.150000 Total energy: -572.132854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.132854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.746745 (E_RNA) where: Base-Base interactions energy: -427.684 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.610 local terms energy: -144.452927 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. 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: -571.781223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.260391 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.005 local terms energy: -149.983324 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.479 (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: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -561.466108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.466108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.859543 (E_RNA) where: Base-Base interactions energy: -415.346 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.075 local terms energy: -146.439004 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -558.530942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.530942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.377130 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -162.751 Base-Backbone interact. energy: -0.314 local terms energy: -148.673509 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -542.784834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.784834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.705192 (E_RNA) where: Base-Base interactions energy: -400.363 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.252 local terms energy: -143.652452 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -609.462317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.462317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.546615 (E_RNA) where: Base-Base interactions energy: -442.863 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.001 local terms energy: -166.682390 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.084 (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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -594.715121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.715121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104700 (E_RNA) where: Base-Base interactions energy: -440.633 where: short stacking energy: -171.711 Base-Backbone interact. energy: -0.240 local terms energy: -154.232004 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.390 (S_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: 184 Temperature: 1.000000 Total energy: -610.031011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.031011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.210220 (E_RNA) where: Base-Base interactions energy: -446.018 where: short stacking energy: -174.733 Base-Backbone interact. energy: -0.042 local terms energy: -164.149663 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -578.387854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.387854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.542639 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.001 local terms energy: -152.053104 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.155 (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: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -576.000806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.000806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440731 (E_RNA) where: Base-Base interactions energy: -426.560 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.001 local terms energy: -149.880389 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.440 (S_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: 184 Temperature: 1.150000 Total energy: -575.811642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.811642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.115341 (E_RNA) where: Base-Base interactions energy: -423.984 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.008 local terms energy: -153.909651 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -25.293 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -570.546450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.546450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.873058 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.001 local terms energy: -149.958022 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -554.820315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.820315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.246661 (E_RNA) where: Base-Base interactions energy: -410.209 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.042 local terms energy: -145.609005 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -546.520721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.520721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.960949 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -150.672 Base-Backbone interact. energy: -0.003 local terms energy: -148.955836 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -545.648535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.648535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.220828 (E_RNA) where: Base-Base interactions energy: -408.119 where: short stacking energy: -160.277 Base-Backbone interact. energy: -0.166 local terms energy: -137.936063 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -601.810838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.810838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.205756 (E_RNA) where: Base-Base interactions energy: -438.782 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.007 local terms energy: -163.416509 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.395 (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: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -588.362672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.994397 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.008 local terms energy: -160.319989 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -590.908401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.908401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.196430 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -169.058 Base-Backbone interact. energy: -0.001 local terms energy: -157.840913 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.288 (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: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -595.802960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.802960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.048101 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -168.012 Base-Backbone interact. energy: -0.002 local terms energy: -157.801156 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.245 (S_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: 185 Temperature: 1.100000 Total energy: -570.955629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.955629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.122857 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -164.615 Base-Backbone interact. energy: -0.014 local terms energy: -152.128998 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.167 (S_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: 185 Temperature: 1.150000 Total energy: -580.357041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.357041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.894659 (E_RNA) where: Base-Base interactions energy: -422.853 where: short stacking energy: -164.714 Base-Backbone interact. energy: -0.001 local terms energy: -158.040689 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.538 (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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -575.550501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.550501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270930 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.854 local terms energy: -158.416362 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: 0.720 (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: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -551.507606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.507606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.094569 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.011 local terms energy: -146.566873 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -545.315914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.315914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.689769 (E_RNA) where: Base-Base interactions energy: -414.574 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.124 local terms energy: -130.992070 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -550.479269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.479269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.452696 (E_RNA) where: Base-Base interactions energy: -414.154 where: short stacking energy: -160.235 Base-Backbone interact. energy: -0.002 local terms energy: -137.296162 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -597.870001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.870001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.105158 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.042 local terms energy: -162.077641 where: bonds (distance) C4'-P energy: -29.118 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -595.349599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.349599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.638063 (E_RNA) where: Base-Base interactions energy: -429.020 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.218 local terms energy: -166.399860 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.288 (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: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -590.499373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.139418 (E_RNA) where: Base-Base interactions energy: -434.683 where: short stacking energy: -165.012 Base-Backbone interact. energy: -0.002 local terms energy: -156.454596 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.949 Dist. restrs. and SS energy: 0.640 (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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -589.882398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.882398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.121837 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.002 local terms energy: -163.324070 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.239 (S_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: 186 Temperature: 1.100000 Total energy: -572.477079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.129076 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -162.044 Base-Backbone interact. energy: -0.001 local terms energy: -149.898575 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.652 (S_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: 186 Temperature: 1.150000 Total energy: -572.201496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.201496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.818112 (E_RNA) where: Base-Base interactions energy: -411.684 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.246 local terms energy: -161.888779 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 1.617 (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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -566.624088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.624088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.423983 (E_RNA) where: Base-Base interactions energy: -411.885 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.002 local terms energy: -155.536478 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -554.538123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.538123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.749710 (E_RNA) where: Base-Base interactions energy: -411.419 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.282 local terms energy: -143.077115 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -538.617735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.617735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615315 (E_RNA) where: Base-Base interactions energy: -402.773 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.007 local terms energy: -136.835567 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -554.866221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.866221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138789 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.008 local terms energy: -150.181316 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.273 (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: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -601.446446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.446446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.579640 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -169.036 Base-Backbone interact. energy: -0.003 local terms energy: -168.778772 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -593.768007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.768007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.009647 (E_RNA) where: Base-Base interactions energy: -443.149 where: short stacking energy: -173.791 Base-Backbone interact. energy: -0.001 local terms energy: -150.859618 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.242 (S_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: 187 Temperature: 1.000000 Total energy: -593.320150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.320150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.783115 (E_RNA) where: Base-Base interactions energy: -431.362 where: short stacking energy: -167.990 Base-Backbone interact. energy: -0.001 local terms energy: -162.420455 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.463 (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: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -575.211809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.412882 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -161.290 Base-Backbone interact. energy: -0.165 local terms energy: -159.952591 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -581.419755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.419755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.927838 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.587 local terms energy: -157.964688 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.508 (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: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -564.028874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.028874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.370393 (E_RNA) where: Base-Base interactions energy: -409.842 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.002 local terms energy: -154.526443 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.342 (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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -552.485987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.485987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.102773 (E_RNA) where: Base-Base interactions energy: -416.926 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.500 local terms energy: -135.676804 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -547.549192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.549192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.707738 (E_RNA) where: Base-Base interactions energy: -416.415 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.003 local terms energy: -132.141917 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -546.162454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.162454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.183038 (E_RNA) where: Base-Base interactions energy: -394.435 where: short stacking energy: -157.820 Base-Backbone interact. energy: 0.816 local terms energy: -153.716201 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -545.454300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.454300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.332526 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.002 local terms energy: -140.531867 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -596.043456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.043456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.080816 (E_RNA) where: Base-Base interactions energy: -441.680 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.010 local terms energy: -154.508931 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -587.215814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.215814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.325844 (E_RNA) where: Base-Base interactions energy: -445.534 where: short stacking energy: -170.395 Base-Backbone interact. energy: -0.002 local terms energy: -141.789700 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.110 (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: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -585.817167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.817167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.045909 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -166.951 Base-Backbone interact. energy: -0.000 local terms energy: -157.398819 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -590.809410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.343164 (E_RNA) where: Base-Base interactions energy: -427.988 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.014 local terms energy: -163.341003 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -570.930844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.930844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.413832 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.012 local terms energy: -150.766851 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.483 (S_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: 188 Temperature: 1.150000 Total energy: -556.450399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.450399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.283537 (E_RNA) where: Base-Base interactions energy: -416.464 where: short stacking energy: -157.160 Base-Backbone interact. energy: -0.006 local terms energy: -140.859005 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -556.436454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.436454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.014668 (E_RNA) where: Base-Base interactions energy: -413.582 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.007 local terms energy: -143.425190 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.578 (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: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -552.272048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.272048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.818433 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.001 local terms energy: -146.340595 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.546 (S_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: 188 Temperature: 1.300000 Total energy: -536.537954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.537954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.007189 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.005 local terms energy: -129.079433 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -17.144 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.469 (S_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: 188 Temperature: 1.350000 Total energy: -547.853924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.853924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.084315 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.020 local terms energy: -143.166523 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.230 (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: 5 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -595.267920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.267920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650335 (E_RNA) where: Base-Base interactions energy: -439.753 where: short stacking energy: -172.211 Base-Backbone interact. energy: -0.001 local terms energy: -156.222166 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -586.763129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.022766 (E_RNA) where: Base-Base interactions energy: -420.782 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.157 local terms energy: -166.083778 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.260 (S_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: 189 Temperature: 1.000000 Total energy: -577.927302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.927302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.120224 (E_RNA) where: Base-Base interactions energy: -425.784 where: short stacking energy: -164.049 Base-Backbone interact. energy: -0.003 local terms energy: -152.333267 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.193 (S_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: 189 Temperature: 1.050000 Total energy: -578.937558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.937558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259157 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.004 local terms energy: -161.083699 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -578.452760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.827055 (E_RNA) where: Base-Base interactions energy: -422.654 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.280 local terms energy: -155.893054 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.374 (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: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -553.214893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.214893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.735756 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.005 local terms energy: -144.007307 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -568.606952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.606952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.000110 (E_RNA) where: Base-Base interactions energy: -413.375 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.122 local terms energy: -155.938227 where: bonds (distance) C4'-P energy: -29.339 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -574.229968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.487131 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.204 local terms energy: -147.487406 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.257 (S_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: 189 Temperature: 1.300000 Total energy: -555.323048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.323048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.078428 (E_RNA) where: Base-Base interactions energy: -409.442 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.001 local terms energy: -146.634736 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.755 (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: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -548.022148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.022148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.811299 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.590 local terms energy: -144.409396 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.789 (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: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -607.114824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.114824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.287213 (E_RNA) where: Base-Base interactions energy: -446.417 where: short stacking energy: -174.144 Base-Backbone interact. energy: -0.005 local terms energy: -160.865194 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.172 (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: 190 Temperature: 0.950000 Total energy: -591.733742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.733742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068200 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.003 local terms energy: -164.138832 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.334 (S_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: 190 Temperature: 1.000000 Total energy: -580.412770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.412770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.495774 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.004 local terms energy: -156.063992 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.083 (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: 190 Temperature: 1.050000 Total energy: -570.521618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.521618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.744948 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.002 local terms energy: -141.064073 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.223 (S_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: 190 Temperature: 1.100000 Total energy: -560.991935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.991935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.178299 (E_RNA) where: Base-Base interactions energy: -413.626 where: short stacking energy: -157.764 Base-Backbone interact. energy: -0.005 local terms energy: -147.547603 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.186 (S_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: -571.263779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.263779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028332 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -159.959 Base-Backbone interact. energy: 1.146 local terms energy: -143.897297 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -52.202 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -571.190277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.190277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.252805 (E_RNA) where: Base-Base interactions energy: -419.715 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.004 local terms energy: -151.533919 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.063 (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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -543.699625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.699625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.239108 (E_RNA) where: Base-Base interactions energy: -404.872 where: short stacking energy: -151.205 Base-Backbone interact. energy: -0.001 local terms energy: -139.366305 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.539 (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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -546.419372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.419372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.047694 (E_RNA) where: Base-Base interactions energy: -387.301 where: short stacking energy: -147.200 Base-Backbone interact. energy: -0.020 local terms energy: -159.727120 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.628 (S_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: 190 Temperature: 1.350000 Total energy: -539.211242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.211242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.782062 (E_RNA) where: Base-Base interactions energy: -398.367 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.002 local terms energy: -141.413129 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -601.774543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.873254 (E_RNA) where: Base-Base interactions energy: -439.788 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.674 local terms energy: -161.527039 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -595.129549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.129549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491353 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.000 local terms energy: -167.589571 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -590.853820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.853820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047631 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -161.192 Base-Backbone interact. energy: -0.004 local terms energy: -160.328626 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.194 (S_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: 191 Temperature: 1.050000 Total energy: -577.347913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.347913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584523 (E_RNA) where: Base-Base interactions energy: -421.402 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.011 local terms energy: -156.171197 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.237 (S_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: 191 Temperature: 1.100000 Total energy: -570.462937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.462937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794959 (E_RNA) where: Base-Base interactions energy: -420.161 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.007 local terms energy: -150.627038 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -572.537824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.537824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.876643 (E_RNA) where: Base-Base interactions energy: -411.564 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.290 local terms energy: -161.022884 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.339 (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: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -565.770039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.770039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.274935 (E_RNA) where: Base-Base interactions energy: -419.063 where: short stacking energy: -163.644 Base-Backbone interact. energy: -0.007 local terms energy: -147.204032 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.505 (S_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: 191 Temperature: 1.250000 Total energy: -560.181842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.181842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.618334 (E_RNA) where: Base-Base interactions energy: -404.118 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.000 local terms energy: -156.500272 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.436 (S_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: 191 Temperature: 1.300000 Total energy: -545.191418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.191418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729807 (E_RNA) where: Base-Base interactions energy: -409.555 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.012 local terms energy: -136.162204 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: 0.538 (S_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: 191 Temperature: 1.350000 Total energy: -559.008843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.008843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.626657 (E_RNA) where: Base-Base interactions energy: -414.799 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.002 local terms energy: -144.825813 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.618 (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: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -599.875527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.875527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255183 (E_RNA) where: Base-Base interactions energy: -438.911 where: short stacking energy: -171.451 Base-Backbone interact. energy: -0.001 local terms energy: -161.343249 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.380 (S_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: 192 Temperature: 0.950000 Total energy: -601.057096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.210592 (E_RNA) where: Base-Base interactions energy: -445.266 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.000 local terms energy: -155.944166 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.153 (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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -592.795093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.795093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.220023 (E_RNA) where: Base-Base interactions energy: -431.955 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.002 local terms energy: -163.254363 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.991 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -578.095822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.095822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.359119 (E_RNA) where: Base-Base interactions energy: -426.493 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.001 local terms energy: -151.864945 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.263 (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: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -574.471286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.471286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709138 (E_RNA) where: Base-Base interactions energy: -428.017 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.001 local terms energy: -146.690871 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -567.332100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.332100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.656510 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.000 local terms energy: -150.203821 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.324 (S_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: 192 Temperature: 1.200000 Total energy: -568.446623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664939 (E_RNA) where: Base-Base interactions energy: -420.085 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.003 local terms energy: -148.577533 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.218 (S_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: 192 Temperature: 1.250000 Total energy: -550.459952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.459952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.799255 (E_RNA) where: Base-Base interactions energy: -405.347 where: short stacking energy: -156.788 Base-Backbone interact. energy: -0.044 local terms energy: -145.407443 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.339 (S_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: 192 Temperature: 1.300000 Total energy: -571.759067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.032564 (E_RNA) where: Base-Base interactions energy: -419.331 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.001 local terms energy: -152.700175 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.273 (S_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: 192 Temperature: 1.350000 Total energy: -549.199628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.199628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484665 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.006 local terms energy: -143.482974 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.285 (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: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.249454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.249454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.405694 (E_RNA) where: Base-Base interactions energy: -436.863 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.001 local terms energy: -170.808553 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -599.420081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.420081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578521 (E_RNA) where: Base-Base interactions energy: -430.111 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.079 local terms energy: -169.388622 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.158 (S_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: 193 Temperature: 1.000000 Total energy: -582.537713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.537713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.638283 (E_RNA) where: Base-Base interactions energy: -428.684 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.001 local terms energy: -153.953861 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.101 (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: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -568.039212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357135 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.213 local terms energy: -145.636809 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.318 (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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -570.648668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.648668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.727880 (E_RNA) where: Base-Base interactions energy: -405.747 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.257 local terms energy: -164.723212 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.079 (S_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: -567.580142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055244 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.005 local terms energy: -143.704434 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -45.706 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -565.030945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.030945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.834465 (E_RNA) where: Base-Base interactions energy: -411.641 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.005 local terms energy: -154.188374 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.804 (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: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -567.538290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.538290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.236853 (E_RNA) where: Base-Base interactions energy: -409.830 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.005 local terms energy: -158.401828 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -52.105 Dist. restrs. and SS energy: 0.699 (S_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: 193 Temperature: 1.300000 Total energy: -543.912285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.912285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.370648 (E_RNA) where: Base-Base interactions energy: -397.609 where: short stacking energy: -152.882 Base-Backbone interact. energy: -0.416 local terms energy: -146.345008 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.458 (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: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -551.378364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.378364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.257652 (E_RNA) where: Base-Base interactions energy: -408.578 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.004 local terms energy: -143.675505 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -593.509407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.509407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847005 (E_RNA) where: Base-Base interactions energy: -430.086 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.001 local terms energy: -163.848237 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -47.843 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -598.148163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.148163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576535 (E_RNA) where: Base-Base interactions energy: -435.705 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.001 local terms energy: -162.870988 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.428 (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: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -587.424297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.424297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.683462 (E_RNA) where: Base-Base interactions energy: -435.015 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.171 local terms energy: -152.497237 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.259 (S_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: -571.663640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.663640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.079009 (E_RNA) where: Base-Base interactions energy: -413.904 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.052 local terms energy: -158.122661 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. 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: -577.445428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.445428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.002671 (E_RNA) where: Base-Base interactions energy: -417.555 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.001 local terms energy: -160.447236 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.557 (S_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: 194 Temperature: 1.150000 Total energy: -560.589437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.255232 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -159.768 Base-Backbone interact. energy: -0.003 local terms energy: -149.140037 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.666 (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: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -551.837910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.837910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.606731 (E_RNA) where: Base-Base interactions energy: -410.315 where: short stacking energy: -161.674 Base-Backbone interact. energy: -0.008 local terms energy: -142.283566 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -536.530926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.530926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.078291 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.008 local terms energy: -149.416952 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.547 (S_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: 194 Temperature: 1.300000 Total energy: -545.142155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.142155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.836311 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -155.765 Base-Backbone interact. energy: -0.003 local terms energy: -137.471206 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -540.358331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.358331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.521425 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.587 local terms energy: -137.540296 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -607.554330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.554330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.834369 (E_RNA) where: Base-Base interactions energy: -441.457 where: short stacking energy: -168.336 Base-Backbone interact. energy: -0.000 local terms energy: -166.643766 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -592.126039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.126039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.293141 (E_RNA) where: Base-Base interactions energy: -435.816 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.000 local terms energy: -156.477377 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.167 (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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -585.027231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.027231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.117311 (E_RNA) where: Base-Base interactions energy: -429.127 where: short stacking energy: -166.696 Base-Backbone interact. energy: -0.020 local terms energy: -155.970484 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -582.627427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.627427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.181033 (E_RNA) where: Base-Base interactions energy: -426.008 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.001 local terms energy: -157.172100 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.554 (S_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: 195 Temperature: 1.100000 Total energy: -573.625337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.331036 (E_RNA) where: Base-Base interactions energy: -420.588 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.044 local terms energy: -153.699451 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.706 (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: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -583.594674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.594674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.796434 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.001 local terms energy: -157.645235 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.202 (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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -567.447906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.447906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.893817 (E_RNA) where: Base-Base interactions energy: -421.605 where: short stacking energy: -164.427 Base-Backbone interact. energy: -0.002 local terms energy: -146.286751 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: 0.446 (S_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: 195 Temperature: 1.250000 Total energy: -553.015250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.015250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.299215 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.454 local terms energy: -130.800311 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -548.834972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.834972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.468351 (E_RNA) where: Base-Base interactions energy: -404.255 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.001 local terms energy: -145.212479 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.633 (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: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -550.394508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.394508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.718932 (E_RNA) where: Base-Base interactions energy: -405.230 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.165 local terms energy: -145.357472 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -599.102161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.102161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.233540 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.156 local terms energy: -169.877456 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -52.222 Dist. restrs. and SS energy: 0.131 (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: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -594.936763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.936763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.338186 (E_RNA) where: Base-Base interactions energy: -432.317 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.001 local terms energy: -163.020923 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.401 (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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -589.873254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.183269 (E_RNA) where: Base-Base interactions energy: -426.602 where: short stacking energy: -170.071 Base-Backbone interact. energy: -0.003 local terms energy: -164.196399 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -572.074839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.074839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440003 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.046 local terms energy: -152.321489 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.365 (S_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: 196 Temperature: 1.100000 Total energy: -577.668479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.668479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.803410 (E_RNA) where: Base-Base interactions energy: -427.950 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.164 local terms energy: -149.689242 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.135 (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: 196 Temperature: 1.150000 Total energy: -573.905775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.172782 (E_RNA) where: Base-Base interactions energy: -411.974 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.006 local terms energy: -162.373115 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -558.432384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.432384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638397 (E_RNA) where: Base-Base interactions energy: -404.388 where: short stacking energy: -151.872 Base-Backbone interact. energy: -0.003 local terms energy: -154.247257 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.206 (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: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -553.879890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.879890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532439 (E_RNA) where: Base-Base interactions energy: -412.276 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.028 local terms energy: -142.228400 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.653 (S_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: 196 Temperature: 1.300000 Total energy: -544.441892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.441892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.886934 (E_RNA) where: Base-Base interactions energy: -394.698 where: short stacking energy: -141.546 Base-Backbone interact. energy: -0.009 local terms energy: -150.490751 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -541.330364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.330364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.955231 (E_RNA) where: Base-Base interactions energy: -398.209 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.076 local terms energy: -143.670371 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. 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: -597.886650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.886650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.128856 (E_RNA) where: Base-Base interactions energy: -436.480 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.003 local terms energy: -161.645633 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -588.542203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.813802 (E_RNA) where: Base-Base interactions energy: -436.775 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.003 local terms energy: -152.035847 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.272 (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: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -591.530585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.530585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.881750 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.001 local terms energy: -157.638046 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -578.655506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.655506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.380023 (E_RNA) where: Base-Base interactions energy: -425.631 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.002 local terms energy: -153.746177 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -582.781824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.182025 (E_RNA) where: Base-Base interactions energy: -428.537 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.000 local terms energy: -154.645090 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -570.681000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.681000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.153943 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.008 local terms energy: -157.016112 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -52.121 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -559.942497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.445500 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.335 local terms energy: -139.927285 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.503 (S_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: 197 Temperature: 1.250000 Total energy: -554.845597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.845597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.196524 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.000 local terms energy: -147.094473 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -557.125985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.125985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.289815 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.008 local terms energy: -130.931985 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -522.313723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.706021 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -142.570 Base-Backbone interact. energy: -0.741 local terms energy: -128.122407 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.392 (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: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -605.161528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.161528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.616309 (E_RNA) where: Base-Base interactions energy: -442.075 where: short stacking energy: -170.793 Base-Backbone interact. energy: -0.003 local terms energy: -164.856272 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -593.881437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.881437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.495777 (E_RNA) where: Base-Base interactions energy: -428.703 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.734 local terms energy: -165.059139 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.614 (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: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -585.659221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.659221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.695112 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -163.448 Base-Backbone interact. energy: -0.255 local terms energy: -161.500191 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.036 (S_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: 198 Temperature: 1.050000 Total energy: -579.807098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.807098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.893754 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.282 local terms energy: -156.915465 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.087 (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: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -576.798927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.798927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.964938 (E_RNA) where: Base-Base interactions energy: -427.383 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.575 local terms energy: -149.006669 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.166 (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: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -572.381584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741093 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -165.166 Base-Backbone interact. energy: -0.002 local terms energy: -150.448802 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.360 (S_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: 198 Temperature: 1.200000 Total energy: -551.910774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.721142 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.000 local terms energy: -153.253903 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -48.216 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: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -541.214280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.214280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.534299 (E_RNA) where: Base-Base interactions energy: -408.753 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.279 local terms energy: -132.501976 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.320 (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: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -534.708163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.708163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.956095 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.005 local terms energy: -128.122483 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -551.371096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.371096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.515801 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.002 local terms energy: -132.958878 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.145 (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: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -597.955600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.955600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.199184 (E_RNA) where: Base-Base interactions energy: -436.430 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.001 local terms energy: -161.800499 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -600.028287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.028287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.361741 (E_RNA) where: Base-Base interactions energy: -430.836 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.122 local terms energy: -169.403177 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.333 (S_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: 199 Temperature: 1.000000 Total energy: -581.477459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.477459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.959927 (E_RNA) where: Base-Base interactions energy: -427.823 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.004 local terms energy: -155.111537 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -588.639960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.639960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.711497 (E_RNA) where: Base-Base interactions energy: -427.717 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.289 local terms energy: -161.660045 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -573.104656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.104656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527307 (E_RNA) where: Base-Base interactions energy: -429.338 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.001 local terms energy: -144.188119 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -568.242025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.242025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.703393 (E_RNA) where: Base-Base interactions energy: -419.340 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.002 local terms energy: -149.361103 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.461 (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: 199 Temperature: 1.200000 Total energy: -570.354753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.354753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.556830 (E_RNA) where: Base-Base interactions energy: -426.956 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.240 local terms energy: -143.780277 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -560.185422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.185422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.514452 (E_RNA) where: Base-Base interactions energy: -408.534 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.003 local terms energy: -151.977099 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -507.236139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.236139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.122216 (E_RNA) where: Base-Base interactions energy: -373.558 where: short stacking energy: -139.535 Base-Backbone interact. energy: -0.130 local terms energy: -134.434133 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -43.576 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -546.314203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.314203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.998743 (E_RNA) where: Base-Base interactions energy: -403.541 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.004 local terms energy: -143.453905 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -610.222474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.222474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.228363 (E_RNA) where: Base-Base interactions energy: -441.915 where: short stacking energy: -172.736 Base-Backbone interact. energy: -0.001 local terms energy: -168.311875 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.006 (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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -593.910284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.910284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.153691 (E_RNA) where: Base-Base interactions energy: -428.508 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.005 local terms energy: -165.640975 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.243 (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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -584.818100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.818100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.167275 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -166.386 Base-Backbone interact. energy: -0.126 local terms energy: -152.013917 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.349 (S_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: 200 Temperature: 1.050000 Total energy: -574.935240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.935240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.081296 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.005 local terms energy: -147.786569 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -582.351562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.351562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.493746 (E_RNA) where: Base-Base interactions energy: -425.444 where: short stacking energy: -165.831 Base-Backbone interact. energy: -0.003 local terms energy: -157.047017 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -51.277 Dist. restrs. and SS energy: 0.142 (S_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: 200 Temperature: 1.150000 Total energy: -566.525465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.525465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.088868 (E_RNA) where: Base-Base interactions energy: -427.098 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.001 local terms energy: -139.990247 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.563 (S_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: 200 Temperature: 1.200000 Total energy: -565.421305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.421305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.681999 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -166.724 Base-Backbone interact. energy: -0.044 local terms energy: -161.827901 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -543.971188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.543103 (E_RNA) where: Base-Base interactions energy: -403.621 where: short stacking energy: -153.634 Base-Backbone interact. energy: -0.002 local terms energy: -141.967742 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -546.101184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.101184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.278974 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.008 local terms energy: -140.770045 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.178 (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: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -504.280357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.280357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.034823 (E_RNA) where: Base-Base interactions energy: -375.075 where: short stacking energy: -140.154 Base-Backbone interact. energy: -0.988 local terms energy: -128.972470 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -597.106572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.106572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.350964 (E_RNA) where: Base-Base interactions energy: -435.570 where: short stacking energy: -165.384 Base-Backbone interact. energy: -0.123 local terms energy: -161.795024 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -47.168 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -601.959815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.959815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.192280 (E_RNA) where: Base-Base interactions energy: -438.803 where: short stacking energy: -168.583 Base-Backbone interact. energy: -0.001 local terms energy: -163.388018 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.232 (S_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: 201 Temperature: 1.000000 Total energy: -585.593770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.593770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006810 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -170.734 Base-Backbone interact. energy: -0.206 local terms energy: -160.876256 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.413 (S_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: 201 Temperature: 1.050000 Total energy: -569.977356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.977356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.398800 (E_RNA) where: Base-Base interactions energy: -411.061 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.000 local terms energy: -159.337804 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -572.326091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.326091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515623 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.002 local terms energy: -148.486039 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -582.886311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.886311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757076 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.000 local terms energy: -158.961940 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -561.736122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.736122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.924582 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.002 local terms energy: -148.108440 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -559.231764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.231764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.779898 (E_RNA) where: Base-Base interactions energy: -420.479 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.001 local terms energy: -139.299653 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.548 (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: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -546.390895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.390895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.759570 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.001 local terms energy: -141.797743 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -490.356089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.356089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.157989 (E_RNA) where: Base-Base interactions energy: -359.874 where: short stacking energy: -128.049 Base-Backbone interact. energy: -0.027 local terms energy: -132.257838 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -39.761 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -605.595232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.595232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.700504 (E_RNA) where: Base-Base interactions energy: -438.981 where: short stacking energy: -172.379 Base-Backbone interact. energy: -0.000 local terms energy: -166.903314 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -597.045799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.045799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.374267 (E_RNA) where: Base-Base interactions energy: -434.879 where: short stacking energy: -168.770 Base-Backbone interact. energy: -0.289 local terms energy: -163.601134 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -586.562902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.562902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.083635 (E_RNA) where: Base-Base interactions energy: -430.781 where: short stacking energy: -167.451 Base-Backbone interact. energy: -0.239 local terms energy: -157.213996 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -578.270498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.270498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.708805 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.156 local terms energy: -160.536444 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.438 (S_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: 202 Temperature: 1.100000 Total energy: -581.000339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.439585 (E_RNA) where: Base-Base interactions energy: -419.415 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.001 local terms energy: -162.024068 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -565.946842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.946842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.636737 (E_RNA) where: Base-Base interactions energy: -415.847 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.001 local terms energy: -151.361323 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -565.691052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158865 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -153.657 Base-Backbone interact. energy: -0.354 local terms energy: -153.183325 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.468 (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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -558.330572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.330572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.746507 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.001 local terms energy: -141.107788 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.416 (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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -500.253784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.253784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.081077 (E_RNA) where: Base-Base interactions energy: -376.775 where: short stacking energy: -139.874 Base-Backbone interact. energy: 0.175 local terms energy: -124.480741 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.827 (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: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -535.840333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.840333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.403812 (E_RNA) where: Base-Base interactions energy: -408.825 where: short stacking energy: -160.966 Base-Backbone interact. energy: -0.004 local terms energy: -129.028352 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.453 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -599.631958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.631958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.828954 (E_RNA) where: Base-Base interactions energy: -436.540 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.019 local terms energy: -163.601580 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -597.679781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.679781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114420 (E_RNA) where: Base-Base interactions energy: -440.595 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.001 local terms energy: -157.533300 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -586.940049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.287357 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.213 local terms energy: -163.804476 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -594.279332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.279332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.733780 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.001 local terms energy: -161.432635 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. 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: -566.727460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.727460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.025112 (E_RNA) where: Base-Base interactions energy: -414.728 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.012 local terms energy: -152.284801 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.298 (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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -579.520879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.520879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.134141 (E_RNA) where: Base-Base interactions energy: -421.959 where: short stacking energy: -164.749 Base-Backbone interact. energy: -0.002 local terms energy: -158.173554 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.613 (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: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -566.878968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.878968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.271624 (E_RNA) where: Base-Base interactions energy: -416.097 where: short stacking energy: -161.833 Base-Backbone interact. energy: -0.518 local terms energy: -150.656912 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -557.412781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.412781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.950591 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.001 local terms energy: -143.323161 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -491.617936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.617936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.001252 (E_RNA) where: Base-Base interactions energy: -355.734 where: short stacking energy: -129.935 Base-Backbone interact. energy: -0.017 local terms energy: -137.249530 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -36.566 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: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -544.878369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.878369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.279143 (E_RNA) where: Base-Base interactions energy: -401.990 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.001 local terms energy: -144.669536 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -600.325405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.325405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.402751 (E_RNA) where: Base-Base interactions energy: -436.643 where: short stacking energy: -162.253 Base-Backbone interact. energy: -0.001 local terms energy: -164.755129 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -599.535281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.535281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.809882 (E_RNA) where: Base-Base interactions energy: -436.543 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.002 local terms energy: -163.265565 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.275 (S_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: 204 Temperature: 1.000000 Total energy: -591.724083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.724083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.160802 (E_RNA) where: Base-Base interactions energy: -435.004 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.001 local terms energy: -157.759309 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -578.916497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.916497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.248397 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.000 local terms energy: -160.599324 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -576.114620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.114620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.297278 (E_RNA) where: Base-Base interactions energy: -429.711 where: short stacking energy: -170.922 Base-Backbone interact. energy: -0.005 local terms energy: -146.581294 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.183 (S_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: 204 Temperature: 1.150000 Total energy: -569.987256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.987256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.852741 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.022 local terms energy: -154.877685 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.865 (S_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: 204 Temperature: 1.200000 Total energy: -571.309691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.309691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848746 (E_RNA) where: Base-Base interactions energy: -426.837 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.003 local terms energy: -145.009521 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.539 (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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -554.534959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.534959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.609460 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -159.202 Base-Backbone interact. energy: 0.340 local terms energy: -154.343386 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 1.075 (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: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -542.363838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.363838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.366803 (E_RNA) where: Base-Base interactions energy: -397.939 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.197 local terms energy: -145.230849 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -465.836811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.836811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.889110 (E_RNA) where: Base-Base interactions energy: -333.443 where: short stacking energy: -127.983 Base-Backbone interact. energy: -0.740 local terms energy: -136.706424 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. 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: -608.815828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.815828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.092040 (E_RNA) where: Base-Base interactions energy: -441.287 where: short stacking energy: -172.565 Base-Backbone interact. energy: -0.042 local terms energy: -168.964704 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -595.292385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.292385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.515961 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.047 local terms energy: -164.827821 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.224 (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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -588.442067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.442067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.569062 (E_RNA) where: Base-Base interactions energy: -427.892 where: short stacking energy: -167.189 Base-Backbone interact. energy: -0.042 local terms energy: -161.095937 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -577.053114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.053114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.396268 (E_RNA) where: Base-Base interactions energy: -420.905 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.003 local terms energy: -156.488933 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.343 (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: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -585.517178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.517178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.680888 (E_RNA) where: Base-Base interactions energy: -432.966 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.124 local terms energy: -152.591471 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.164 (S_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: 205 Temperature: 1.150000 Total energy: -559.912922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.912922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.147402 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.247 local terms energy: -141.932260 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.234 (S_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: 205 Temperature: 1.200000 Total energy: -564.902570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.433683 (E_RNA) where: Base-Base interactions energy: -412.287 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.000 local terms energy: -153.146392 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.531 (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: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -553.943155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.355051 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.545 local terms energy: -131.994475 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.412 (S_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: 205 Temperature: 1.300000 Total energy: -531.837700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.837700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.232944 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.658 local terms energy: -130.837523 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -477.620769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.620769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.940188 (E_RNA) where: Base-Base interactions energy: -358.319 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.239 local terms energy: -124.382172 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 5.319 (S_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: 206 Temperature: 0.900000 Total energy: -601.937887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.937887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.198605 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -174.888 Base-Backbone interact. energy: -0.057 local terms energy: -158.556255 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -52.576 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -597.985398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.985398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178246 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.289 local terms energy: -171.917751 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.193 (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: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -583.847605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.847605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.943186 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.001 local terms energy: -151.358410 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -583.708532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.708532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.090847 (E_RNA) where: Base-Base interactions energy: -423.673 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.000 local terms energy: -160.418015 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -586.677635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.677635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904778 (E_RNA) where: Base-Base interactions energy: -430.579 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.075 local terms energy: -156.250448 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.227 (S_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: 206 Temperature: 1.150000 Total energy: -565.835101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.835101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204780 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.616 local terms energy: -144.974313 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. 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: -564.601371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.601371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.094259 (E_RNA) where: Base-Base interactions energy: -423.307 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.001 local terms energy: -142.225555 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -555.437211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.437211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.529808 (E_RNA) where: Base-Base interactions energy: -406.985 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.239 local terms energy: -148.305036 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -487.989156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.989156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.853713 (E_RNA) where: Base-Base interactions energy: -357.796 where: short stacking energy: -132.276 Base-Backbone interact. energy: -1.557 local terms energy: -133.500795 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -39.347 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: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -493.317364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.317364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.279840 (E_RNA) where: Base-Base interactions energy: -361.835 where: short stacking energy: -140.969 Base-Backbone interact. energy: -0.590 local terms energy: -134.867458 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -38.640 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -601.051988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.051988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.224800 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.042 local terms energy: -162.750712 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.173 (S_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: 207 Temperature: 0.950000 Total energy: -602.908220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.908220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.090272 (E_RNA) where: Base-Base interactions energy: -436.681 where: short stacking energy: -174.808 Base-Backbone interact. energy: -0.000 local terms energy: -166.408715 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -52.080 Dist. restrs. and SS energy: 0.182 (S_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: 207 Temperature: 1.000000 Total energy: -584.809714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.809714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.281945 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -166.056 Base-Backbone interact. energy: -0.001 local terms energy: -154.848917 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -582.237990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.237990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518870 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.000 local terms energy: -152.346246 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -581.653815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.653815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204903 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.057 local terms energy: -158.364460 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -575.093942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.093942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.294342 (E_RNA) where: Base-Base interactions energy: -421.680 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.001 local terms energy: -153.978480 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -568.544899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.544899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.824196 (E_RNA) where: Base-Base interactions energy: -421.570 where: short stacking energy: -161.319 Base-Backbone interact. energy: -1.153 local terms energy: -146.101553 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.279 (S_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: 207 Temperature: 1.250000 Total energy: -554.330216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.330216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.696810 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -152.823 Base-Backbone interact. energy: -0.004 local terms energy: -146.798653 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -497.860825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.860825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.262203 (E_RNA) where: Base-Base interactions energy: -376.056 where: short stacking energy: -138.647 Base-Backbone interact. energy: -0.054 local terms energy: -123.152365 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 1.401 (S_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: 207 Temperature: 1.350000 Total energy: -524.538905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.538905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.922522 (E_RNA) where: Base-Base interactions energy: -390.051 where: short stacking energy: -143.613 Base-Backbone interact. energy: 0.093 local terms energy: -134.964962 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. 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: -604.813055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.813055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.936797 (E_RNA) where: Base-Base interactions energy: -435.167 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.166 local terms energy: -169.603949 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.124 (S_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: 208 Temperature: 0.950000 Total energy: -593.970324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.970324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.367842 (E_RNA) where: Base-Base interactions energy: -429.546 where: short stacking energy: -166.092 Base-Backbone interact. energy: -0.588 local terms energy: -164.234461 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.398 (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: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -588.323086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.323086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.514386 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -166.111 Base-Backbone interact. energy: -0.335 local terms energy: -158.824978 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -574.091188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.091188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349639 (E_RNA) where: Base-Base interactions energy: -423.483 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.002 local terms energy: -151.034804 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -580.398386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.881638 (E_RNA) where: Base-Base interactions energy: -424.582 where: short stacking energy: -164.281 Base-Backbone interact. energy: 0.487 local terms energy: -156.786410 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -572.859465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.187966 (E_RNA) where: Base-Base interactions energy: -423.525 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.015 local terms energy: -149.648449 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.329 (S_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: 208 Temperature: 1.200000 Total energy: -556.692192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.692192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046856 (E_RNA) where: Base-Base interactions energy: -409.140 where: short stacking energy: -151.266 Base-Backbone interact. energy: 0.668 local terms energy: -148.574678 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -550.800700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.800700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.047199 (E_RNA) where: Base-Base interactions energy: -401.405 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.002 local terms energy: -149.639671 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.246 (S_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: 208 Temperature: 1.300000 Total energy: -528.130461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.130461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.541178 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.099 local terms energy: -135.719826 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -466.729931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.729931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.968468 (E_RNA) where: Base-Base interactions energy: -340.036 where: short stacking energy: -128.539 Base-Backbone interact. energy: -0.306 local terms energy: -128.627345 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. 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: -606.000567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.000567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.285790 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -170.757 Base-Backbone interact. energy: -0.000 local terms energy: -168.446468 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -51.034 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -602.437386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.437386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.561304 (E_RNA) where: Base-Base interactions energy: -436.899 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.211 local terms energy: -165.450924 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -587.022291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.022291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.394978 (E_RNA) where: Base-Base interactions energy: -432.897 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.001 local terms energy: -154.496620 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -52.138 Dist. restrs. and SS energy: 0.373 (S_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: 209 Temperature: 1.050000 Total energy: -587.895992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.241809 (E_RNA) where: Base-Base interactions energy: -427.164 where: short stacking energy: -163.548 Base-Backbone interact. energy: -0.001 local terms energy: -161.077141 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.346 (S_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: 209 Temperature: 1.100000 Total energy: -578.031121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.031121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167299 (E_RNA) where: Base-Base interactions energy: -425.331 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.000 local terms energy: -152.836388 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -563.226495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.226495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.466218 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.292 local terms energy: -144.093842 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.240 (S_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: 209 Temperature: 1.200000 Total energy: -559.882173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.882173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.700682 (E_RNA) where: Base-Base interactions energy: -415.280 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.016 local terms energy: -145.405250 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.819 (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: 8 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -535.426184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.426184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.885498 (E_RNA) where: Base-Base interactions energy: -402.298 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.119 local terms energy: -135.255533 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -549.251086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526058 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.019 local terms energy: -139.863825 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 0.275 (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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -465.293640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.293640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.843313 (E_RNA) where: Base-Base interactions energy: -346.976 where: short stacking energy: -124.271 Base-Backbone interact. energy: 0.555 local terms energy: -120.422843 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 1.550 (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: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -602.326122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.326122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.630459 (E_RNA) where: Base-Base interactions energy: -433.719 where: short stacking energy: -168.238 Base-Backbone interact. energy: -0.005 local terms energy: -169.839641 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -52.298 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -602.499978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.499978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.776884 (E_RNA) where: Base-Base interactions energy: -434.953 where: short stacking energy: -173.036 Base-Backbone interact. energy: -0.005 local terms energy: -167.819569 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.277 (S_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: 210 Temperature: 1.000000 Total energy: -596.193042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.193042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.362572 (E_RNA) where: Base-Base interactions energy: -429.281 where: short stacking energy: -160.306 Base-Backbone interact. energy: 0.060 local terms energy: -167.141797 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.170 (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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -579.877754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.877754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560332 (E_RNA) where: Base-Base interactions energy: -428.932 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.003 local terms energy: -151.926505 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -574.962018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.962018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509153 (E_RNA) where: Base-Base interactions energy: -427.146 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.018 local terms energy: -148.345378 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -572.127535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.127535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421913 (E_RNA) where: Base-Base interactions energy: -416.097 where: short stacking energy: -160.861 Base-Backbone interact. energy: -0.290 local terms energy: -156.035665 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.294 (S_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: 210 Temperature: 1.200000 Total energy: -549.992496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.992496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.440247 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -150.842 Base-Backbone interact. energy: -0.026 local terms energy: -143.670430 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.448 (S_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: 210 Temperature: 1.250000 Total energy: -539.654225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.654225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.050988 (E_RNA) where: Base-Base interactions energy: -393.583 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.154 local terms energy: -146.314169 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -30.596 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -44.552 Dist. restrs. and SS energy: 0.397 (S_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: 210 Temperature: 1.300000 Total energy: -539.010125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.010125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.152452 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.001 local terms energy: -130.833005 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -468.573745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.573745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.381117 (E_RNA) where: Base-Base interactions energy: -344.831 where: short stacking energy: -131.808 Base-Backbone interact. energy: -0.221 local terms energy: -127.329825 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 3.807 (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: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -601.379200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.379200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836484 (E_RNA) where: Base-Base interactions energy: -434.372 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.575 local terms energy: -167.720273 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -600.301633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.301633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.504703 (E_RNA) where: Base-Base interactions energy: -436.443 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.010 local terms energy: -164.051701 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.203 (S_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: 211 Temperature: 1.000000 Total energy: -593.656010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.656010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.773446 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.280 local terms energy: -160.485517 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.117 (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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -585.122479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.765608 (E_RNA) where: Base-Base interactions energy: -431.587 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.001 local terms energy: -154.177749 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.643 (S_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: 211 Temperature: 1.100000 Total energy: -570.144684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.443304 (E_RNA) where: Base-Base interactions energy: -426.201 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.001 local terms energy: -144.363556 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -572.282085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.282085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.497700 (E_RNA) where: Base-Base interactions energy: -412.855 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.608 local terms energy: -159.034856 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. 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: -560.039191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.846391 (E_RNA) where: Base-Base interactions energy: -419.474 where: short stacking energy: -166.621 Base-Backbone interact. energy: -0.005 local terms energy: -141.367028 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -559.919342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.919342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.400294 (E_RNA) where: Base-Base interactions energy: -418.210 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.576 local terms energy: -141.615024 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.481 (S_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: 211 Temperature: 1.300000 Total energy: -536.129736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.129736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.071836 (E_RNA) where: Base-Base interactions energy: -399.400 where: short stacking energy: -149.525 Base-Backbone interact. energy: -0.002 local terms energy: -137.669845 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.942 (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: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -466.801395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.801395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.012297 (E_RNA) where: Base-Base interactions energy: -344.071 where: short stacking energy: -128.561 Base-Backbone interact. energy: -1.057 local terms energy: -123.884284 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. 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: -613.115351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.115351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.300298 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.042 local terms energy: -167.661164 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.185 (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: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -596.212453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.212453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431732 (E_RNA) where: Base-Base interactions energy: -433.149 where: short stacking energy: -164.046 Base-Backbone interact. energy: -0.001 local terms energy: -163.781728 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -592.969396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.969396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.223576 (E_RNA) where: Base-Base interactions energy: -430.651 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.000 local terms energy: -162.572045 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.254 (S_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: 212 Temperature: 1.050000 Total energy: -590.835992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.835992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.003008 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.001 local terms energy: -166.072377 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -51.243 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -569.163925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.691355 (E_RNA) where: Base-Base interactions energy: -425.764 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.000 local terms energy: -144.183310 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -567.924575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.924575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.340518 (E_RNA) where: Base-Base interactions energy: -424.957 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.001 local terms energy: -143.382041 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.416 (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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -559.649000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.649000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798975 (E_RNA) where: Base-Base interactions energy: -423.959 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.001 local terms energy: -135.838561 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.150 (S_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: -556.559585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.559585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592691 (E_RNA) where: Base-Base interactions energy: -412.563 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.046 local terms energy: -146.658189 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -551.121070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.121070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.732183 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.001 local terms energy: -151.525055 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -428.007223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.007223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.172611 (E_RNA) where: Base-Base interactions energy: -325.309 where: short stacking energy: -123.875 Base-Backbone interact. energy: -1.449 local terms energy: -109.414746 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 8.165 (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: 213 Temperature: 0.900000 Total energy: -608.109033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.109033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.601310 (E_RNA) where: Base-Base interactions energy: -446.329 where: short stacking energy: -177.163 Base-Backbone interact. energy: -0.001 local terms energy: -162.271236 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.492 (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: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -596.910562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.910562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.090774 (E_RNA) where: Base-Base interactions energy: -432.416 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.001 local terms energy: -164.673808 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.180 (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: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -595.738036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.738036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918172 (E_RNA) where: Base-Base interactions energy: -433.637 where: short stacking energy: -165.596 Base-Backbone interact. energy: -0.001 local terms energy: -162.280269 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.180 (S_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: 213 Temperature: 1.050000 Total energy: -586.449201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.449201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498623 (E_RNA) where: Base-Base interactions energy: -434.089 where: short stacking energy: -167.669 Base-Backbone interact. energy: -0.001 local terms energy: -152.407840 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.049 (S_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: 213 Temperature: 1.100000 Total energy: -570.991488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.991488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.994368 (E_RNA) where: Base-Base interactions energy: -421.289 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.001 local terms energy: -151.036746 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -576.631227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059767 (E_RNA) where: Base-Base interactions energy: -431.019 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.156 local terms energy: -145.885004 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.429 (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: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -560.031345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.031345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.465017 (E_RNA) where: Base-Base interactions energy: -413.180 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.240 local terms energy: -147.044855 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.434 (S_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: 213 Temperature: 1.250000 Total energy: -559.243446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.243446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.697631 (E_RNA) where: Base-Base interactions energy: -410.988 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.000 local terms energy: -148.709540 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.454 (S_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: 213 Temperature: 1.300000 Total energy: -549.071133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.345081 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.002 local terms energy: -141.778681 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -499.376949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.376949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.238033 (E_RNA) where: Base-Base interactions energy: -371.763 where: short stacking energy: -137.584 Base-Backbone interact. energy: -0.383 local terms energy: -128.091502 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -44.283 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: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -599.049320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.049320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.477101 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -165.403 Base-Backbone interact. energy: 0.319 local terms energy: -170.105778 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.428 (S_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: 214 Temperature: 0.950000 Total energy: -599.501491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.501491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.714107 (E_RNA) where: Base-Base interactions energy: -441.331 where: short stacking energy: -172.204 Base-Backbone interact. energy: -0.413 local terms energy: -157.970588 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.213 (S_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: 214 Temperature: 1.000000 Total energy: -595.302829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.302829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477137 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -169.419 Base-Backbone interact. energy: -0.002 local terms energy: -163.899800 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -589.010211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.010211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.283879 (E_RNA) where: Base-Base interactions energy: -436.760 where: short stacking energy: -164.119 Base-Backbone interact. energy: -0.000 local terms energy: -152.543786 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -581.501758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.501758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.704901 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -163.493 Base-Backbone interact. energy: -0.002 local terms energy: -158.561419 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.203 (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: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -559.853073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.853073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253271 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.008 local terms energy: -149.565189 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -562.433399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.433399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.784948 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.166 local terms energy: -150.424616 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.352 (S_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: 214 Temperature: 1.250000 Total energy: -555.357535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.357535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.145421 (E_RNA) where: Base-Base interactions energy: -414.479 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.001 local terms energy: -141.664623 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.788 (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: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -549.725889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.725889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.554044 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.005 local terms energy: -141.051029 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -529.171550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.171550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.745799 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.002 local terms energy: -133.579136 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.574 (S_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: 215 Temperature: 0.900000 Total energy: -595.926051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.926051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.252528 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -174.247 Base-Backbone interact. energy: -0.006 local terms energy: -161.770535 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.326 (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: 9 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -598.866961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.607493 (E_RNA) where: Base-Base interactions energy: -433.728 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.005 local terms energy: -165.874039 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.741 (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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -594.226667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.226667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.373183 (E_RNA) where: Base-Base interactions energy: -431.083 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.000 local terms energy: -163.289917 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.147 (S_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: 215 Temperature: 1.050000 Total energy: -582.127332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.127332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.661598 (E_RNA) where: Base-Base interactions energy: -425.018 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.575 local terms energy: -157.068871 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -576.640723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.103448 (E_RNA) where: Base-Base interactions energy: -425.101 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.043 local terms energy: -151.959418 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.463 (S_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: 215 Temperature: 1.150000 Total energy: -572.189146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.703383 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -171.535 Base-Backbone interact. energy: -0.001 local terms energy: -147.891315 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.514 (S_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: 215 Temperature: 1.200000 Total energy: -555.342601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.342601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.599311 (E_RNA) where: Base-Base interactions energy: -410.901 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.001 local terms energy: -144.697195 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.257 (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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -550.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.271055 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -154.317 Base-Backbone interact. energy: 0.028 local terms energy: -139.768433 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.687 (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: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -557.683505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.683505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638337 (E_RNA) where: Base-Base interactions energy: -411.919 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.497 local terms energy: -146.222455 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -548.319324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.319324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.514770 (E_RNA) where: Base-Base interactions energy: -414.534 where: short stacking energy: -157.734 Base-Backbone interact. energy: -0.003 local terms energy: -133.978323 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.195 (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: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -598.702616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.702616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.891090 (E_RNA) where: Base-Base interactions energy: -438.822 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.292 local terms energy: -159.777234 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.188 (S_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: 216 Temperature: 0.950000 Total energy: -604.257694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.257694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.754802 (E_RNA) where: Base-Base interactions energy: -435.583 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.005 local terms energy: -169.166202 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.497 (S_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: 216 Temperature: 1.000000 Total energy: -599.079370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.079370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.418171 (E_RNA) where: Base-Base interactions energy: -442.085 where: short stacking energy: -169.379 Base-Backbone interact. energy: -0.001 local terms energy: -157.332142 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.339 (S_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: 216 Temperature: 1.050000 Total energy: -577.276013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.276013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724588 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.001 local terms energy: -153.844189 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.449 (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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -572.343141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.343141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.928939 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.007 local terms energy: -145.236757 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.586 (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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -567.992546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.443369 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.692 local terms energy: -149.851808 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.451 (S_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: 216 Temperature: 1.200000 Total energy: -561.601107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.601107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.039615 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -155.241 Base-Backbone interact. energy: -0.002 local terms energy: -150.676179 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.439 (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: 216 Temperature: 1.250000 Total energy: -565.467605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.106334 (E_RNA) where: Base-Base interactions energy: -419.272 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.171 local terms energy: -146.663140 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -558.719995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.719995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.265156 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.168 local terms energy: -141.734216 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: 0.545 (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: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -528.537780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.537780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205386 (E_RNA) where: Base-Base interactions energy: -399.806 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.001 local terms energy: -129.398133 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.668 (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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -595.342636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.342636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.444717 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.002 local terms energy: -167.339395 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -594.633907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.633907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.181318 (E_RNA) where: Base-Base interactions energy: -435.926 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.001 local terms energy: -159.254492 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.547 (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: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -588.109838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.109838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.747698 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.001 local terms energy: -162.620031 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.638 (S_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: 217 Temperature: 1.050000 Total energy: -581.425712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.730579 (E_RNA) where: Base-Base interactions energy: -434.237 where: short stacking energy: -167.108 Base-Backbone interact. energy: -0.001 local terms energy: -147.492279 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.305 (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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -589.771671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.953711 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.003 local terms energy: -159.546609 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.182 (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: 217 Temperature: 1.150000 Total energy: -568.207302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.207302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.622250 (E_RNA) where: Base-Base interactions energy: -422.880 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.042 local terms energy: -145.700208 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.415 (S_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: 217 Temperature: 1.200000 Total energy: -563.682158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.682158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.991508 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.425 local terms energy: -155.618673 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -50.231 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -555.106951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.106951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.922833 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.215 local terms energy: -143.031063 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.816 (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: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -543.627262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.627262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.146208 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.004 local terms energy: -132.178802 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -46.071 Dist. restrs. and SS energy: 0.519 (S_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: 217 Temperature: 1.350000 Total energy: -534.899545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.899545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.793525 (E_RNA) where: Base-Base interactions energy: -405.722 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.002 local terms energy: -130.069132 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -48.791 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: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -599.634003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.634003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.956155 (E_RNA) where: Base-Base interactions energy: -438.085 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.122 local terms energy: -161.749239 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.322 (S_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: 218 Temperature: 0.950000 Total energy: -598.988539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.988539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.181219 (E_RNA) where: Base-Base interactions energy: -438.063 where: short stacking energy: -171.796 Base-Backbone interact. energy: -0.122 local terms energy: -162.573026 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -591.224091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.224091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.317105 (E_RNA) where: Base-Base interactions energy: -433.587 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.029 local terms energy: -157.701150 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.093 (S_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: 218 Temperature: 1.050000 Total energy: -593.276688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.276688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694718 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -170.427 Base-Backbone interact. energy: -0.003 local terms energy: -157.814277 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.418 (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: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -575.541372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.541372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.013316 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.124 local terms energy: -159.267481 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -567.821905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.821905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.033863 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.280 local terms energy: -155.335268 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -569.175262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.175262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607133 (E_RNA) where: Base-Base interactions energy: -414.435 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.008 local terms energy: -155.164869 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -557.287645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.287645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734846 (E_RNA) where: Base-Base interactions energy: -405.280 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.019 local terms energy: -152.435409 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.447 (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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -536.300692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.300692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.518753 (E_RNA) where: Base-Base interactions energy: -397.949 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.004 local terms energy: -138.565232 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.218 (S_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: 218 Temperature: 1.350000 Total energy: -534.921860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.921860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.398332 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -152.405 Base-Backbone interact. energy: -0.115 local terms energy: -127.869773 where: bonds (distance) C4'-P energy: -10.649 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. 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: -606.260642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.260642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.432812 (E_RNA) where: Base-Base interactions energy: -442.230 where: short stacking energy: -174.510 Base-Backbone interact. energy: -0.009 local terms energy: -164.194453 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.172 (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: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -593.400760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.400760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.691250 (E_RNA) where: Base-Base interactions energy: -432.975 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.009 local terms energy: -160.707266 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.290 (S_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: 219 Temperature: 1.000000 Total energy: -592.573062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.573062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.848324 (E_RNA) where: Base-Base interactions energy: -432.714 where: short stacking energy: -168.473 Base-Backbone interact. energy: -0.001 local terms energy: -162.118112 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -582.985674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.985674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.120094 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -160.764 Base-Backbone interact. energy: -0.001 local terms energy: -162.250602 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -575.041748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.041748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245499 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.239 local terms energy: -154.152217 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -573.346581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513913 (E_RNA) where: Base-Base interactions energy: -412.608 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.165 local terms energy: -160.741214 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.167 (S_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: 219 Temperature: 1.200000 Total energy: -571.086030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.086030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.297593 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -158.684 Base-Backbone interact. energy: -0.001 local terms energy: -157.622520 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.212 (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: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -557.774126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.774126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.359050 (E_RNA) where: Base-Base interactions energy: -415.241 where: short stacking energy: -158.693 Base-Backbone interact. energy: -0.162 local terms energy: -142.956726 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.585 (S_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: 219 Temperature: 1.300000 Total energy: -517.386491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.386491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.010572 (E_RNA) where: Base-Base interactions energy: -395.672 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.155 local terms energy: -122.184350 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.624 (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: 219 Temperature: 1.350000 Total energy: -533.343999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.343999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.978235 (E_RNA) where: Base-Base interactions energy: -405.844 where: short stacking energy: -155.171 Base-Backbone interact. energy: -0.044 local terms energy: -128.881485 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -603.129320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.129320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.517495 (E_RNA) where: Base-Base interactions energy: -440.025 where: short stacking energy: -174.485 Base-Backbone interact. energy: -0.001 local terms energy: -163.491447 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.388 (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: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -594.388679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.388679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.941015 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.123 local terms energy: -158.658987 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.779 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -592.549149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.549149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098442 (E_RNA) where: Base-Base interactions energy: -439.454 where: short stacking energy: -173.334 Base-Backbone interact. energy: -0.122 local terms energy: -153.820819 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -591.068416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.493897 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.171 local terms energy: -166.936087 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -50.570 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -571.071892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.071892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.210606 (E_RNA) where: Base-Base interactions energy: -414.093 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.000 local terms energy: -157.117035 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -52.787 Dist. restrs. and SS energy: 0.139 (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: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -575.314304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.314304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.562230 (E_RNA) where: Base-Base interactions energy: -424.661 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.001 local terms energy: -150.900659 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.248 (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: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -566.819176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.819176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.265689 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.000 local terms energy: -150.106055 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.447 (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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -565.445473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.445473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.692981 (E_RNA) where: Base-Base interactions energy: -406.194 where: short stacking energy: -155.734 Base-Backbone interact. energy: 0.075 local terms energy: -159.574245 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.248 (S_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: 220 Temperature: 1.300000 Total energy: -540.634600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.634600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.803557 (E_RNA) where: Base-Base interactions energy: -401.682 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.003 local terms energy: -139.118789 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.169 (S_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: 220 Temperature: 1.350000 Total energy: -529.785856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.785856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.208104 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -150.242 Base-Backbone interact. energy: -0.032 local terms energy: -132.904900 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. 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: -598.706856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.706856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.070810 (E_RNA) where: Base-Base interactions energy: -431.012 where: short stacking energy: -161.630 Base-Backbone interact. energy: -0.158 local terms energy: -167.900526 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.364 (S_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: 221 Temperature: 0.950000 Total energy: -601.483877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.483877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.652529 (E_RNA) where: Base-Base interactions energy: -440.734 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.001 local terms energy: -160.917293 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -591.492989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.492989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.591859 (E_RNA) where: Base-Base interactions energy: -432.820 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.001 local terms energy: -158.771357 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -578.928220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.928220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.285712 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -161.710 Base-Backbone interact. energy: -0.002 local terms energy: -162.800831 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.357 (S_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: 221 Temperature: 1.100000 Total energy: -571.011170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.011170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.128307 (E_RNA) where: Base-Base interactions energy: -419.375 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.043 local terms energy: -153.517738 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -569.603973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.603973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.268142 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.001 local terms energy: -159.174722 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.664 (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: 9 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -552.220530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.235208 (E_RNA) where: Base-Base interactions energy: -409.141 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.002 local terms energy: -144.092396 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 1.015 (S_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: 221 Temperature: 1.250000 Total energy: -567.613344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.613344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.219096 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -166.855 Base-Backbone interact. energy: 2.834 local terms energy: -150.722383 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.606 (S_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: 221 Temperature: 1.300000 Total energy: -543.801369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.255651 (E_RNA) where: Base-Base interactions energy: -410.960 where: short stacking energy: -162.697 Base-Backbone interact. energy: -0.026 local terms energy: -133.269608 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.454 (S_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: 221 Temperature: 1.350000 Total energy: -503.995608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.995608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.470101 (E_RNA) where: Base-Base interactions energy: -375.225 where: short stacking energy: -137.106 Base-Backbone interact. energy: -0.002 local terms energy: -129.242728 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.474 (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: 222 Temperature: 0.900000 Total energy: -601.362989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.362989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.399338 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.001 local terms energy: -168.703026 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.036 (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: 4 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -594.966053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.966053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.149952 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.044 local terms energy: -166.378164 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.184 (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: 5 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -595.468095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.468095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.993253 (E_RNA) where: Base-Base interactions energy: -431.328 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.041 local terms energy: -164.624744 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -577.078129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.078129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441559 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -162.213 Base-Backbone interact. energy: -0.157 local terms energy: -160.845886 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.363 (S_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: 222 Temperature: 1.100000 Total energy: -580.482450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.482450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613992 (E_RNA) where: Base-Base interactions energy: -426.554 where: short stacking energy: -166.767 Base-Backbone interact. energy: -0.004 local terms energy: -154.055300 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.132 (S_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: 222 Temperature: 1.150000 Total energy: -576.300761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.300761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.557126 (E_RNA) where: Base-Base interactions energy: -420.702 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.211 local terms energy: -155.643954 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.256 (S_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: 222 Temperature: 1.200000 Total energy: -563.857332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.857332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.990634 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.000 local terms energy: -143.038859 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.133 (S_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: -552.840647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.840647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260930 (E_RNA) where: Base-Base interactions energy: -414.381 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.002 local terms energy: -138.878091 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.420 (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: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -535.981891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.981891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.442279 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.009 local terms energy: -137.474091 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.460 (S_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: 222 Temperature: 1.350000 Total energy: -488.910647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.910647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076323 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -135.322 Base-Backbone interact. energy: 0.491 local terms energy: -121.229861 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 1.166 (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: 223 Temperature: 0.900000 Total energy: -603.654665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.654665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.726351 (E_RNA) where: Base-Base interactions energy: -447.337 where: short stacking energy: -174.558 Base-Backbone interact. energy: -0.000 local terms energy: -156.388858 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.072 (S_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: 223 Temperature: 0.950000 Total energy: -593.113647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.113647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.396120 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.424 local terms energy: -162.065649 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -596.361074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.361074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.467813 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -168.347 Base-Backbone interact. energy: -0.001 local terms energy: -162.140419 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -583.678371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.678371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.850764 (E_RNA) where: Base-Base interactions energy: -426.307 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.000 local terms energy: -157.543287 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.172 (S_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: 223 Temperature: 1.100000 Total energy: -571.642563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.642563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.099524 (E_RNA) where: Base-Base interactions energy: -415.608 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.001 local terms energy: -156.490609 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -568.794309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.794309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.258634 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.028 local terms energy: -155.233382 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.464 (S_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: 223 Temperature: 1.200000 Total energy: -569.787079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.787079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.919487 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.285 local terms energy: -149.302864 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.132 (S_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: 223 Temperature: 1.250000 Total energy: -560.625502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.502777 (E_RNA) where: Base-Base interactions energy: -423.876 where: short stacking energy: -164.897 Base-Backbone interact. energy: -0.001 local terms energy: -137.626251 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -548.533240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.533240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.068530 (E_RNA) where: Base-Base interactions energy: -405.786 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.611 local terms energy: -142.672017 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.535 (S_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: 223 Temperature: 1.350000 Total energy: -486.668138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.668138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.366162 (E_RNA) where: Base-Base interactions energy: -375.034 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.015 local terms energy: -113.317140 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 1.698 (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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -598.085158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.085158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.509043 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -173.779 Base-Backbone interact. energy: -0.002 local terms energy: -162.780347 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.424 (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: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -598.824600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.824600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.982544 (E_RNA) where: Base-Base interactions energy: -437.691 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.002 local terms energy: -161.289567 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -593.083808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.083808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474111 (E_RNA) where: Base-Base interactions energy: -433.060 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.331 local terms energy: -160.082516 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -584.964984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.964984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.338643 (E_RNA) where: Base-Base interactions energy: -426.701 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.003 local terms energy: -158.921917 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -576.983803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.983803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.091033 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -169.762 Base-Backbone interact. energy: -0.002 local terms energy: -145.228187 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.107 (S_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: 224 Temperature: 1.150000 Total energy: -575.826402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.826402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.205068 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -163.335 Base-Backbone interact. energy: -0.001 local terms energy: -152.908535 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -554.291594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.291594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.139700 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -161.426 Base-Backbone interact. energy: -0.000 local terms energy: -153.373148 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.848 (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: 224 Temperature: 1.250000 Total energy: -559.176021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479797 (E_RNA) where: Base-Base interactions energy: -417.938 where: short stacking energy: -157.254 Base-Backbone interact. energy: 0.723 local terms energy: -142.264801 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.304 (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: 224 Temperature: 1.300000 Total energy: -542.129769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.129769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.536412 (E_RNA) where: Base-Base interactions energy: -403.401 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.673 local terms energy: -138.461583 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 0.407 (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: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -475.520115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.520115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.003750 (E_RNA) where: Base-Base interactions energy: -349.309 where: short stacking energy: -124.181 Base-Backbone interact. energy: -0.024 local terms energy: -129.484081 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -604.141011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.141011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.267495 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -173.296 Base-Backbone interact. energy: -0.001 local terms energy: -163.663147 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -52.193 Dist. restrs. and SS energy: 0.126 (S_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: 225 Temperature: 0.950000 Total energy: -594.476766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.476766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.874742 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -170.134 Base-Backbone interact. energy: -0.041 local terms energy: -167.412204 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.398 (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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -592.240251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.240251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.634007 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -164.885 Base-Backbone interact. energy: -0.001 local terms energy: -167.446276 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -582.466333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.466333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.694606 (E_RNA) where: Base-Base interactions energy: -430.430 where: short stacking energy: -162.858 Base-Backbone interact. energy: -0.001 local terms energy: -152.263658 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -581.016372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.016372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680135 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.576 local terms energy: -154.004162 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.664 (S_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: 225 Temperature: 1.150000 Total energy: -581.937256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.937256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.184907 (E_RNA) where: Base-Base interactions energy: -424.355 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.008 local terms energy: -157.822155 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.248 (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: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -559.187071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.187071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741859 (E_RNA) where: Base-Base interactions energy: -412.797 where: short stacking energy: -160.565 Base-Backbone interact. energy: -0.001 local terms energy: -146.944564 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.555 (S_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: -546.379037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.576950 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.269 local terms energy: -136.392906 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.198 (S_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: 225 Temperature: 1.300000 Total energy: -548.440113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.440113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.453381 (E_RNA) where: Base-Base interactions energy: -407.948 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.001 local terms energy: -141.504173 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 1.013 (S_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: 225 Temperature: 1.350000 Total energy: -466.801708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.801708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.480973 (E_RNA) where: Base-Base interactions energy: -348.026 where: short stacking energy: -127.799 Base-Backbone interact. energy: -0.107 local terms energy: -124.347791 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -39.671 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: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -604.835506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.835506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.987471 (E_RNA) where: Base-Base interactions energy: -438.151 where: short stacking energy: -168.083 Base-Backbone interact. energy: -0.001 local terms energy: -166.834786 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -52.330 Dist. restrs. and SS energy: 0.152 (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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -599.125858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.125858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383575 (E_RNA) where: Base-Base interactions energy: -434.969 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.001 local terms energy: -164.414223 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.258 (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: 226 Temperature: 1.000000 Total energy: -583.429824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.429824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.131266 (E_RNA) where: Base-Base interactions energy: -429.745 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.004 local terms energy: -154.391191 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -586.246596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.246596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.254905 (E_RNA) where: Base-Base interactions energy: -429.536 where: short stacking energy: -169.563 Base-Backbone interact. energy: -0.280 local terms energy: -158.419628 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -576.615042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.615042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.997823 (E_RNA) where: Base-Base interactions energy: -425.434 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.002 local terms energy: -151.561910 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.383 (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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -563.045578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.045578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.485270 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.001 local terms energy: -147.848451 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. 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: -553.632693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.632693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.599547 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.009 local terms energy: -144.805904 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.967 (S_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: -545.949450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.949450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.566312 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -147.981 Base-Backbone interact. energy: -0.001 local terms energy: -140.076406 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.617 (S_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: 226 Temperature: 1.300000 Total energy: -551.020308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.020308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.597633 (E_RNA) where: Base-Base interactions energy: -403.937 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.166 local terms energy: -147.494980 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.577 (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: 226 Temperature: 1.350000 Total energy: -478.634011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.634011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.775367 (E_RNA) where: Base-Base interactions energy: -369.152 where: short stacking energy: -138.504 Base-Backbone interact. energy: -0.018 local terms energy: -113.166651 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -607.688964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.688964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.814982 (E_RNA) where: Base-Base interactions energy: -439.339 where: short stacking energy: -170.339 Base-Backbone interact. energy: 1.574 local terms energy: -170.049858 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -52.901 Dist. restrs. and SS energy: 0.126 (S_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: 227 Temperature: 0.950000 Total energy: -588.772935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.772935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.134448 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.002 local terms energy: -160.855776 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -603.889817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.889817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.295684 (E_RNA) where: Base-Base interactions energy: -435.837 where: short stacking energy: -171.689 Base-Backbone interact. energy: -0.001 local terms energy: -168.458158 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -581.710451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.710451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089746 (E_RNA) where: Base-Base interactions energy: -424.626 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.282 local terms energy: -158.498467 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -584.598514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.757380 (E_RNA) where: Base-Base interactions energy: -430.074 where: short stacking energy: -168.530 Base-Backbone interact. energy: -0.003 local terms energy: -154.836918 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -570.733768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.733768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.191340 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -158.434 Base-Backbone interact. energy: -0.002 local terms energy: -149.220584 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. 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: -541.645437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.645437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423941 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.045 local terms energy: -135.009100 where: bonds (distance) C4'-P energy: -14.987 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -45.992 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -550.312296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.312296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170871 (E_RNA) where: Base-Base interactions energy: -406.568 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.092 local terms energy: -144.511073 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -535.316611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.316611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.710977 (E_RNA) where: Base-Base interactions energy: -399.404 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.136 local terms energy: -136.170670 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -45.193 Dist. restrs. and SS energy: 0.394 (S_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: 227 Temperature: 1.350000 Total energy: -477.092821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.092821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.880732 (E_RNA) where: Base-Base interactions energy: -355.659 where: short stacking energy: -128.760 Base-Backbone interact. energy: -0.067 local terms energy: -124.362389 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -593.234505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.234505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.409399 (E_RNA) where: Base-Base interactions energy: -433.851 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.158 local terms energy: -159.668445 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -601.106978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.106978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.209617 (E_RNA) where: Base-Base interactions energy: -441.374 where: short stacking energy: -172.314 Base-Backbone interact. energy: -0.001 local terms energy: -159.835232 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -581.765809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.765809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.204498 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -167.028 Base-Backbone interact. energy: -0.002 local terms energy: -157.719514 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.439 (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: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -583.881872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.881872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.280564 (E_RNA) where: Base-Base interactions energy: -423.388 where: short stacking energy: -162.698 Base-Backbone interact. energy: -0.000 local terms energy: -160.892410 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.399 (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: 228 Temperature: 1.100000 Total energy: -580.951641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.951641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.757154 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.172 local terms energy: -158.069292 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.806 (S_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: 228 Temperature: 1.150000 Total energy: -572.677783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.532248 (E_RNA) where: Base-Base interactions energy: -422.157 where: short stacking energy: -168.248 Base-Backbone interact. energy: -0.010 local terms energy: -151.383911 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -563.700613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.700613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.989356 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -167.004 Base-Backbone interact. energy: -0.010 local terms energy: -152.555458 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.289 (S_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: 228 Temperature: 1.250000 Total energy: -522.017870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.017870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.538591 (E_RNA) where: Base-Base interactions energy: -385.616 where: short stacking energy: -136.783 Base-Backbone interact. energy: 2.533 local terms energy: -139.456003 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -551.112231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.112231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.811431 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.002 local terms energy: -136.980105 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.699 (S_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: 228 Temperature: 1.350000 Total energy: -486.901157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.901157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.021110 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -139.783 Base-Backbone interact. energy: 3.279 local terms energy: -120.394195 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -38.836 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: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -593.412626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671820 (E_RNA) where: Base-Base interactions energy: -437.462 where: short stacking energy: -167.083 Base-Backbone interact. energy: -0.002 local terms energy: -156.351826 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -589.619106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.619106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159745 (E_RNA) where: Base-Base interactions energy: -432.861 where: short stacking energy: -167.950 Base-Backbone interact. energy: -0.003 local terms energy: -157.837279 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -590.223709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.223709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763066 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -166.571 Base-Backbone interact. energy: -0.000 local terms energy: -159.678560 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.539 (S_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: 229 Temperature: 1.050000 Total energy: -582.041764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.175085 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.002 local terms energy: -162.749634 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -573.881751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269791 (E_RNA) where: Base-Base interactions energy: -414.881 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.042 local terms energy: -159.347211 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.388 (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: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -577.514236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.515832 (E_RNA) where: Base-Base interactions energy: -424.508 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.003 local terms energy: -154.004906 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: 1.002 (S_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: 229 Temperature: 1.200000 Total energy: -568.047096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.047096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.502657 (E_RNA) where: Base-Base interactions energy: -416.188 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.005 local terms energy: -153.133820 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -567.659555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.659555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896856 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.008 local terms energy: -155.447191 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.237 (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: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -504.605138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.605138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.003704 (E_RNA) where: Base-Base interactions energy: -379.370 where: short stacking energy: -136.746 Base-Backbone interact. energy: -0.005 local terms energy: -126.628474 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -38.193 Dist. restrs. and SS energy: 1.399 (S_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: 229 Temperature: 1.350000 Total energy: -472.834068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.834068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.970351 (E_RNA) where: Base-Base interactions energy: -365.811 where: short stacking energy: -132.494 Base-Backbone interact. energy: -0.910 local terms energy: -113.296180 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -35.195 Dist. restrs. and SS energy: 7.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -600.242489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.242489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.471263 (E_RNA) where: Base-Base interactions energy: -433.683 where: short stacking energy: -165.537 Base-Backbone interact. energy: -0.024 local terms energy: -166.764093 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.229 (S_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: 230 Temperature: 0.950000 Total energy: -599.824034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.235975 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.589 local terms energy: -167.582249 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -51.975 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -585.639714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.639714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.100031 (E_RNA) where: Base-Base interactions energy: -421.966 where: short stacking energy: -166.289 Base-Backbone interact. energy: -0.290 local terms energy: -163.843741 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.460 (S_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: 230 Temperature: 1.050000 Total energy: -583.786726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.786726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516387 (E_RNA) where: Base-Base interactions energy: -432.478 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.521 local terms energy: -151.517206 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -573.345033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.345033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.552786 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.001 local terms energy: -152.703608 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -578.991857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.991857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.850765 (E_RNA) where: Base-Base interactions energy: -419.850 where: short stacking energy: -159.063 Base-Backbone interact. energy: -0.000 local terms energy: -160.000028 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.859 (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: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -563.537660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.537660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894571 (E_RNA) where: Base-Base interactions energy: -407.040 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.006 local terms energy: -156.848773 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.357 (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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -548.390252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.390252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.056903 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -159.803 Base-Backbone interact. energy: -0.001 local terms energy: -137.865723 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -498.754962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.754962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.114581 (E_RNA) where: Base-Base interactions energy: -374.720 where: short stacking energy: -144.693 Base-Backbone interact. energy: 2.822 local terms energy: -128.216526 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -42.303 Dist. restrs. and SS energy: 1.360 (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: 230 Temperature: 1.350000 Total energy: -453.091873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.091873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.154596 (E_RNA) where: Base-Base interactions energy: -336.355 where: short stacking energy: -123.805 Base-Backbone interact. energy: -0.265 local terms energy: -120.534722 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 4.063 (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: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -600.695470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.695470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.113731 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.004 local terms energy: -166.910411 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -51.039 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -593.541659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.541659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660801 (E_RNA) where: Base-Base interactions energy: -440.734 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.042 local terms energy: -152.884884 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -590.063061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.063061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.974830 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.001 local terms energy: -161.454671 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.185 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: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -581.145228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.145228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678326 (E_RNA) where: Base-Base interactions energy: -430.587 where: short stacking energy: -170.069 Base-Backbone interact. energy: -0.003 local terms energy: -151.224833 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -571.196597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.196597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.828262 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.003 local terms energy: -151.581799 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.632 (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: 7 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -578.188706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777246 (E_RNA) where: Base-Base interactions energy: -413.714 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.000 local terms energy: -165.063168 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.589 (S_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: 231 Temperature: 1.200000 Total energy: -554.186163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.186163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467820 (E_RNA) where: Base-Base interactions energy: -419.224 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.158 local terms energy: -135.086245 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.282 (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: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -557.106986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.106986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869544 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -162.355 Base-Backbone interact. energy: -0.577 local terms energy: -142.427285 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -512.363324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.363324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.055182 (E_RNA) where: Base-Base interactions energy: -395.495 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.016 local terms energy: -117.543909 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.692 (S_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: 231 Temperature: 1.350000 Total energy: -458.142752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.142752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.625486 (E_RNA) where: Base-Base interactions energy: -352.067 where: short stacking energy: -127.516 Base-Backbone interact. energy: -0.582 local terms energy: -115.976555 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 10.483 (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: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -601.722355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.722355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.183851 (E_RNA) where: Base-Base interactions energy: -439.204 where: short stacking energy: -170.787 Base-Backbone interact. energy: -0.000 local terms energy: -162.979843 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. 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: -600.058541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.145023 (E_RNA) where: Base-Base interactions energy: -436.750 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.125 local terms energy: -165.032541 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -52.514 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -584.581969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.581969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.019980 (E_RNA) where: Base-Base interactions energy: -426.221 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.001 local terms energy: -158.798581 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.438 (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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -580.572773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.572773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.974498 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.001 local terms energy: -157.724694 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.402 (S_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: 232 Temperature: 1.100000 Total energy: -575.586612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.872619 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.002 local terms energy: -152.591068 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.286 (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: 232 Temperature: 1.150000 Total energy: -580.853231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.853231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.115537 (E_RNA) where: Base-Base interactions energy: -425.436 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.041 local terms energy: -155.638073 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.262 (S_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: 232 Temperature: 1.200000 Total energy: -559.705735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.705735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.438467 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -159.390 Base-Backbone interact. energy: -0.003 local terms energy: -142.994712 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -553.993177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.993177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.409765 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -159.525 Base-Backbone interact. energy: 0.904 local terms energy: -139.858913 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -480.529220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.529220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.873890 (E_RNA) where: Base-Base interactions energy: -362.394 where: short stacking energy: -129.988 Base-Backbone interact. energy: -0.109 local terms energy: -122.370790 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 4.345 (S_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: 232 Temperature: 1.350000 Total energy: -501.423126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.423126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.004802 (E_RNA) where: Base-Base interactions energy: -377.089 where: short stacking energy: -138.437 Base-Backbone interact. energy: -0.002 local terms energy: -124.914277 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. 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: -604.463801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.463801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.783139 (E_RNA) where: Base-Base interactions energy: -436.642 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.041 local terms energy: -168.261604 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -600.205810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.205810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.637552 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.019 local terms energy: -162.559990 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -589.715483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.715483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.104026 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.002 local terms energy: -165.200514 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -594.810616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.810616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.352253 (E_RNA) where: Base-Base interactions energy: -432.452 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.000 local terms energy: -162.899580 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -27.338 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.542 (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: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -583.369257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.369257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.585779 (E_RNA) where: Base-Base interactions energy: -437.917 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.001 local terms energy: -145.667504 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.217 (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: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -559.663469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.663469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.340481 (E_RNA) where: Base-Base interactions energy: -396.988 where: short stacking energy: -150.218 Base-Backbone interact. energy: -0.002 local terms energy: -163.350276 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.895 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: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -566.566335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980870 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.001 local terms energy: -164.772503 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -551.616112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.502599 (E_RNA) where: Base-Base interactions energy: -404.805 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.087 local terms energy: -147.610828 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.886 (S_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: 233 Temperature: 1.300000 Total energy: -468.686876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.686876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.020169 (E_RNA) where: Base-Base interactions energy: -354.884 where: short stacking energy: -128.911 Base-Backbone interact. energy: 1.605 local terms energy: -119.741655 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -32.401 Dist. restrs. and SS energy: 4.333 (S_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: 233 Temperature: 1.350000 Total energy: -491.869190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.869190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.745669 (E_RNA) where: Base-Base interactions energy: -371.189 where: short stacking energy: -132.166 Base-Backbone interact. energy: 1.815 local terms energy: -123.371945 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. 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: -613.771050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.771050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.819229 (E_RNA) where: Base-Base interactions energy: -437.572 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.001 local terms energy: -176.838669 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -592.430824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.793758 (E_RNA) where: Base-Base interactions energy: -435.904 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.000 local terms energy: -156.889263 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -586.526190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.526190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999217 (E_RNA) where: Base-Base interactions energy: -427.447 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.000 local terms energy: -159.551648 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.473 (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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -583.877053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.877053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.080535 (E_RNA) where: Base-Base interactions energy: -426.188 where: short stacking energy: -158.312 Base-Backbone interact. energy: 0.016 local terms energy: -157.907755 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.203 (S_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: 234 Temperature: 1.100000 Total energy: -577.569601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.569601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.767838 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -159.436 Base-Backbone interact. energy: -0.156 local terms energy: -153.246093 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.198 (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: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -553.290956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.290956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.854348 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.060 local terms energy: -143.989364 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.563 (S_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: 234 Temperature: 1.200000 Total energy: -549.848329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.848329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.525582 (E_RNA) where: Base-Base interactions energy: -400.294 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.001 local terms energy: -150.230065 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -50.287 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: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -570.251124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.251124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.572355 (E_RNA) where: Base-Base interactions energy: -421.839 where: short stacking energy: -166.626 Base-Backbone interact. energy: -0.002 local terms energy: -149.730906 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 1.321 (S_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: 234 Temperature: 1.300000 Total energy: -506.823460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.823460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.436386 (E_RNA) where: Base-Base interactions energy: -387.683 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.633 local terms energy: -120.581890 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -483.772392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.772392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.485102 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -133.720 Base-Backbone interact. energy: -0.257 local terms energy: -128.591738 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 7.713 (S_DIST_RNA) chem. 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: -606.706727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.706727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.826110 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.001 local terms energy: -167.459113 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -31.963 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.119 (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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -593.848707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.848707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003590 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.000 local terms energy: -155.851919 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -594.509832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.509832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.828723 (E_RNA) where: Base-Base interactions energy: -430.101 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.004 local terms energy: -164.723574 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.319 (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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -582.300447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.300447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.628864 (E_RNA) where: Base-Base interactions energy: -424.718 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.001 local terms energy: -157.909940 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -51.026 Dist. restrs. and SS energy: 0.328 (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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -579.468166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.468166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.281923 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.002 local terms energy: -160.466251 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.814 (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: 1 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -555.448511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.448511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.556265 (E_RNA) where: Base-Base interactions energy: -419.107 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.043 local terms energy: -136.406552 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.108 (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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -557.911057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.911057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.270982 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -155.113 Base-Backbone interact. energy: 0.200 local terms energy: -151.873106 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.360 (S_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: 235 Temperature: 1.250000 Total energy: -557.696884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.696884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862415 (E_RNA) where: Base-Base interactions energy: -420.789 where: short stacking energy: -161.459 Base-Backbone interact. energy: -0.124 local terms energy: -136.948898 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.166 (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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -516.941274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.941274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.376153 (E_RNA) where: Base-Base interactions energy: -395.329 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.026 local terms energy: -122.020592 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.435 (S_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: 235 Temperature: 1.350000 Total energy: -483.008736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.008736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.217895 (E_RNA) where: Base-Base interactions energy: -362.752 where: short stacking energy: -129.962 Base-Backbone interact. energy: -0.573 local terms energy: -120.893185 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. 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: -597.577251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.577251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818636 (E_RNA) where: Base-Base interactions energy: -438.144 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.242 local terms energy: -160.185608 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -593.314191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.432010 (E_RNA) where: Base-Base interactions energy: -431.700 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.002 local terms energy: -161.730804 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -595.476121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524675 (E_RNA) where: Base-Base interactions energy: -428.443 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.000 local terms energy: -168.086049 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -591.301235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.301235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.618044 (E_RNA) where: Base-Base interactions energy: -427.752 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.003 local terms energy: -163.862912 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -569.097195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.097195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.417513 (E_RNA) where: Base-Base interactions energy: -417.613 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.921 local terms energy: -150.882580 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -575.108882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.108882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.307038 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -163.888 Base-Backbone interact. energy: -0.001 local terms energy: -146.231673 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -554.636267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.778364 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.029 local terms energy: -146.303789 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.142 (S_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: 236 Temperature: 1.250000 Total energy: -563.318417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.318417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.144120 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.000 local terms energy: -145.439420 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.826 (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: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -489.514267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.514267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.437808 (E_RNA) where: Base-Base interactions energy: -367.263 where: short stacking energy: -133.595 Base-Backbone interact. energy: -0.295 local terms energy: -123.879842 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 1.924 (S_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: 236 Temperature: 1.350000 Total energy: -508.333730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.333730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.989745 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -141.226 Base-Backbone interact. energy: -0.125 local terms energy: -133.250702 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. 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: -599.397992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.397992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.012870 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.001 local terms energy: -158.971935 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -595.691776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.691776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.412887 (E_RNA) where: Base-Base interactions energy: -437.458 where: short stacking energy: -171.657 Base-Backbone interact. energy: -0.313 local terms energy: -158.641764 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -584.202156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.202156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.046309 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.185 local terms energy: -153.464838 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.844 (S_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: 237 Temperature: 1.050000 Total energy: -578.610072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.610072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.166207 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.002 local terms energy: -159.409083 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.556 (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: 237 Temperature: 1.100000 Total energy: -575.684484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.684484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.090257 (E_RNA) where: Base-Base interactions energy: -419.402 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.411 local terms energy: -156.277642 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: 0.406 (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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -571.192903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.192903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.351898 (E_RNA) where: Base-Base interactions energy: -429.594 where: short stacking energy: -169.538 Base-Backbone interact. energy: -0.001 local terms energy: -142.682591 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -563.618982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.618982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.122542 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.013 local terms energy: -148.878724 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.504 (S_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: 237 Temperature: 1.250000 Total energy: -496.632846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.632846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.238263 (E_RNA) where: Base-Base interactions energy: -371.470 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.187 local terms energy: -127.580860 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -37.580 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: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -543.075281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.075281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.783788 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.044 local terms energy: -132.210073 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.709 (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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -521.963205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.963205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.266269 (E_RNA) where: Base-Base interactions energy: -392.551 where: short stacking energy: -147.534 Base-Backbone interact. energy: -0.243 local terms energy: -129.472448 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -602.215989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.215989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.383040 (E_RNA) where: Base-Base interactions energy: -441.941 where: short stacking energy: -169.868 Base-Backbone interact. energy: -0.001 local terms energy: -160.441024 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.167 (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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -597.289929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.289929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.541705 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.629 local terms energy: -166.106495 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -581.664231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.664231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.783534 (E_RNA) where: Base-Base interactions energy: -428.977 where: short stacking energy: -168.134 Base-Backbone interact. energy: -0.001 local terms energy: -152.805486 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.119 (S_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: 238 Temperature: 1.050000 Total energy: -571.718247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.979614 (E_RNA) where: Base-Base interactions energy: -429.302 where: short stacking energy: -167.798 Base-Backbone interact. energy: -0.043 local terms energy: -142.758212 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -576.254953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.254953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.465601 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -169.598 Base-Backbone interact. energy: -0.001 local terms energy: -148.803235 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.211 (S_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: 238 Temperature: 1.150000 Total energy: -580.750802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.750802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.174649 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.285 local terms energy: -152.949500 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.424 (S_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: 238 Temperature: 1.200000 Total energy: -552.257375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.257375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.314591 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.217 local terms energy: -144.671028 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 1.057 (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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -493.773714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.773714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.599245 (E_RNA) where: Base-Base interactions energy: -374.794 where: short stacking energy: -132.950 Base-Backbone interact. energy: -0.603 local terms energy: -120.455504 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -525.345837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.345837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.580650 (E_RNA) where: Base-Base interactions energy: -385.786 where: short stacking energy: -142.397 Base-Backbone interact. energy: -0.001 local terms energy: -140.794275 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -520.406304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.406304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.048036 (E_RNA) where: Base-Base interactions energy: -388.959 where: short stacking energy: -152.485 Base-Backbone interact. energy: 0.338 local terms energy: -132.427064 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: 0.642 (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: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -601.677217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.933232 (E_RNA) where: Base-Base interactions energy: -429.069 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.375 local terms energy: -172.611469 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -592.595206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.595206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.852587 (E_RNA) where: Base-Base interactions energy: -434.094 where: short stacking energy: -164.660 Base-Backbone interact. energy: -0.001 local terms energy: -158.758332 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.257 (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: 239 Temperature: 1.000000 Total energy: -588.535118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.535118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.893179 (E_RNA) where: Base-Base interactions energy: -430.362 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.002 local terms energy: -158.529279 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -50.802 Dist. restrs. and SS energy: 0.358 (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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -585.691330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.691330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.995455 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.000 local terms energy: -163.970526 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -564.516384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.516384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.283165 (E_RNA) where: Base-Base interactions energy: -403.657 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.001 local terms energy: -161.625336 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.767 (S_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: 239 Temperature: 1.150000 Total energy: -569.271358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.271358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.727091 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -155.631 Base-Backbone interact. energy: -0.395 local terms energy: -155.934627 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.456 (S_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: 239 Temperature: 1.200000 Total energy: -568.698374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.698374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627900 (E_RNA) where: Base-Base interactions energy: -421.095 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.003 local terms energy: -148.529622 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.930 (S_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: 239 Temperature: 1.250000 Total energy: -546.519739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.519739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807977 (E_RNA) where: Base-Base interactions energy: -398.972 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.002 local terms energy: -147.833968 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.288 (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: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -489.421105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.421105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.976161 (E_RNA) where: Base-Base interactions energy: -364.732 where: short stacking energy: -136.005 Base-Backbone interact. energy: 0.933 local terms energy: -126.176612 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -555.604004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.604004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.141049 (E_RNA) where: Base-Base interactions energy: -403.674 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.001 local terms energy: -155.344431 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.879 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -601.994206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.994206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.124746 (E_RNA) where: Base-Base interactions energy: -431.862 where: short stacking energy: -165.761 Base-Backbone interact. energy: -0.001 local terms energy: -170.261538 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.131 (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: 240 Temperature: 0.950000 Total energy: -593.428484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.428484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.720131 (E_RNA) where: Base-Base interactions energy: -433.143 where: short stacking energy: -170.287 Base-Backbone interact. energy: -0.005 local terms energy: -160.572124 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -588.706427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.706427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943581 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.002 local terms energy: -149.768854 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.237 (S_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: 240 Temperature: 1.050000 Total energy: -588.901803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.901803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353275 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -166.241 Base-Backbone interact. energy: -0.453 local terms energy: -166.456142 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.451 (S_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: 240 Temperature: 1.100000 Total energy: -573.630043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.630043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760172 (E_RNA) where: Base-Base interactions energy: -422.770 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.239 local terms energy: -150.879351 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -570.368370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.368370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.782058 (E_RNA) where: Base-Base interactions energy: -416.994 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.005 local terms energy: -154.820937 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -569.345113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.345113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886830 (E_RNA) where: Base-Base interactions energy: -414.550 where: short stacking energy: -166.606 Base-Backbone interact. energy: -0.001 local terms energy: -155.336093 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.542 (S_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: -562.155426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.652159 (E_RNA) where: Base-Base interactions energy: -414.552 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.001 local terms energy: -148.099436 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.497 (S_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: 240 Temperature: 1.300000 Total energy: -553.414593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.414593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.033070 (E_RNA) where: Base-Base interactions energy: -402.545 where: short stacking energy: -153.755 Base-Backbone interact. energy: -0.001 local terms energy: -152.775546 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -488.373758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.373758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.217126 (E_RNA) where: Base-Base interactions energy: -359.775 where: short stacking energy: -131.331 Base-Backbone interact. energy: -0.401 local terms energy: -131.041069 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. 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: -608.248421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.248421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.489920 (E_RNA) where: Base-Base interactions energy: -446.850 where: short stacking energy: -172.764 Base-Backbone interact. energy: -0.319 local terms energy: -161.320528 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. 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: -588.870045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150741 (E_RNA) where: Base-Base interactions energy: -424.458 where: short stacking energy: -163.054 Base-Backbone interact. energy: -0.396 local terms energy: -164.297167 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -584.678237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.678237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.773383 (E_RNA) where: Base-Base interactions energy: -432.364 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.215 local terms energy: -152.194187 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.095 (S_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: 241 Temperature: 1.050000 Total energy: -589.214607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.214607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.403380 (E_RNA) where: Base-Base interactions energy: -433.739 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.291 local terms energy: -155.374067 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.189 (S_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: 241 Temperature: 1.100000 Total energy: -569.365893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.365893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.630977 (E_RNA) where: Base-Base interactions energy: -422.001 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.161 local terms energy: -147.750229 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -576.375057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.375057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.263563 (E_RNA) where: Base-Base interactions energy: -415.403 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.001 local terms energy: -161.860112 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.889 (S_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: 241 Temperature: 1.200000 Total energy: -551.323096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.885447 (E_RNA) where: Base-Base interactions energy: -410.244 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.149 local terms energy: -141.492838 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.562 (S_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: 241 Temperature: 1.250000 Total energy: -552.155200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.155200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514473 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.001 local terms energy: -150.929289 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -550.494276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.494276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.911434 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -156.358 Base-Backbone interact. energy: -0.282 local terms energy: -144.915967 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -468.660861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.660861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.428846 (E_RNA) where: Base-Base interactions energy: -354.452 where: short stacking energy: -123.754 Base-Backbone interact. energy: -0.276 local terms energy: -115.780287 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -591.749322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.749322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176830 (E_RNA) where: Base-Base interactions energy: -430.930 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.226 local terms energy: -162.522524 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -52.889 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -591.901861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.901861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.928402 (E_RNA) where: Base-Base interactions energy: -432.904 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.124 local terms energy: -158.900857 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.027 (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: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -589.925704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.925704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.068457 (E_RNA) where: Base-Base interactions energy: -430.915 where: short stacking energy: -164.767 Base-Backbone interact. energy: -0.001 local terms energy: -159.152813 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.143 (S_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: 242 Temperature: 1.050000 Total energy: -580.581045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.581045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.805924 (E_RNA) where: Base-Base interactions energy: -424.364 where: short stacking energy: -166.026 Base-Backbone interact. energy: -0.293 local terms energy: -156.148293 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.225 (S_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: 242 Temperature: 1.100000 Total energy: -581.260194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.438370 (E_RNA) where: Base-Base interactions energy: -426.323 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.076 local terms energy: -155.038690 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.178 (S_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: 242 Temperature: 1.150000 Total energy: -560.280792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.280792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390171 (E_RNA) where: Base-Base interactions energy: -431.311 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.039 local terms energy: -129.040289 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.109 (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: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -563.274226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.274226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.604081 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.005 local terms energy: -147.976857 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -549.650211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.650211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.479369 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.011 local terms energy: -141.311811 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -560.896067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.942149 (E_RNA) where: Base-Base interactions energy: -401.177 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.002 local terms energy: -160.763272 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.328 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: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -492.992701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.992701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.138979 (E_RNA) where: Base-Base interactions energy: -371.667 where: short stacking energy: -133.115 Base-Backbone interact. energy: 2.060 local terms energy: -125.580425 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -598.998789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.238906 (E_RNA) where: Base-Base interactions energy: -439.177 where: short stacking energy: -168.970 Base-Backbone interact. energy: -0.003 local terms energy: -160.633761 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -598.516873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.516873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.057376 (E_RNA) where: Base-Base interactions energy: -434.841 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.605 local terms energy: -163.611137 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -51.864 Dist. restrs. and SS energy: 0.541 (S_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: 243 Temperature: 1.000000 Total energy: -596.969346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.969346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.141278 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -172.316 Base-Backbone interact. energy: -0.001 local terms energy: -163.062033 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.172 (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: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -586.745209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.745209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.560178 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -168.300 Base-Backbone interact. energy: -0.000 local terms energy: -155.372659 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -560.614985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.614985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.819096 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.016 local terms energy: -145.558546 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 0.204 (S_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: -559.600801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.600801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.941800 (E_RNA) where: Base-Base interactions energy: -409.180 where: short stacking energy: -155.850 Base-Backbone interact. energy: -0.413 local terms energy: -150.348722 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -563.486585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.486585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529527 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -156.526 Base-Backbone interact. energy: -0.002 local terms energy: -146.242582 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -548.960755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.960755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.513949 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -161.178 Base-Backbone interact. energy: 0.238 local terms energy: -145.286182 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.199 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -535.723537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.723537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.034691 (E_RNA) where: Base-Base interactions energy: -393.318 where: short stacking energy: -147.706 Base-Backbone interact. energy: -0.159 local terms energy: -143.558002 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.050 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: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -481.471781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.471781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.955443 (E_RNA) where: Base-Base interactions energy: -361.190 where: short stacking energy: -132.195 Base-Backbone interact. energy: 0.875 local terms energy: -123.640210 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -37.773 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -603.211753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.211753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528432 (E_RNA) where: Base-Base interactions energy: -437.027 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.084 local terms energy: -166.417255 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. 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: -592.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.834285 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.003 local terms energy: -167.415250 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.128 (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: 6 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -592.813466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.813466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.165958 (E_RNA) where: Base-Base interactions energy: -429.009 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.001 local terms energy: -164.387154 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -583.040738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.040738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.212506 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.156 local terms energy: -159.818177 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.172 (S_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: 244 Temperature: 1.100000 Total energy: -572.637344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.637344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019683 (E_RNA) where: Base-Base interactions energy: -420.551 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.010 local terms energy: -152.726342 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -562.942453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.942453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.130050 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.008 local terms energy: -137.286097 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.188 (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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -562.798275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.798275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095829 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.163 local terms energy: -134.739923 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -548.456734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.456734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.127040 (E_RNA) where: Base-Base interactions energy: -406.491 where: short stacking energy: -153.842 Base-Backbone interact. energy: -1.135 local terms energy: -141.500668 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.670 (S_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: 244 Temperature: 1.300000 Total energy: -505.335852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.335852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.427107 (E_RNA) where: Base-Base interactions energy: -381.334 where: short stacking energy: -145.634 Base-Backbone interact. energy: 0.232 local terms energy: -125.324914 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 1.091 (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: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -522.190920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.190920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650690 (E_RNA) where: Base-Base interactions energy: -387.428 where: short stacking energy: -146.808 Base-Backbone interact. energy: 0.511 local terms energy: -136.733289 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -45.919 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -602.624088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.624088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.819364 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.001 local terms energy: -161.591840 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.195 (S_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: 245 Temperature: 0.950000 Total energy: -603.353167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.353167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.769236 (E_RNA) where: Base-Base interactions energy: -439.897 where: short stacking energy: -169.818 Base-Backbone interact. energy: -0.001 local terms energy: -165.240442 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -590.301454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.301454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.772101 (E_RNA) where: Base-Base interactions energy: -431.310 where: short stacking energy: -165.227 Base-Backbone interact. energy: -0.013 local terms energy: -159.449680 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.471 (S_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: 245 Temperature: 1.050000 Total energy: -577.852439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.852439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.268052 (E_RNA) where: Base-Base interactions energy: -418.545 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.048 local terms energy: -159.811504 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -51.279 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -575.128635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.128635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.644194 (E_RNA) where: Base-Base interactions energy: -430.989 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.001 local terms energy: -145.229057 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -573.817289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162173 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.240 local terms energy: -153.272785 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -578.816329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.816329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.367504 (E_RNA) where: Base-Base interactions energy: -425.381 where: short stacking energy: -171.205 Base-Backbone interact. energy: -0.004 local terms energy: -155.802231 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -505.791863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.791863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.834369 (E_RNA) where: Base-Base interactions energy: -375.285 where: short stacking energy: -139.467 Base-Backbone interact. energy: 0.312 local terms energy: -131.861093 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.043 (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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -525.754069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.754069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.321293 (E_RNA) where: Base-Base interactions energy: -391.039 where: short stacking energy: -147.818 Base-Backbone interact. energy: -0.004 local terms energy: -135.278829 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.567 (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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -524.540998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.540998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.085355 (E_RNA) where: Base-Base interactions energy: -397.662 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.002 local terms energy: -129.743549 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -21.990 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -44.421 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -606.629010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.629010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.985524 (E_RNA) where: Base-Base interactions energy: -439.054 where: short stacking energy: -169.419 Base-Backbone interact. energy: 0.151 local terms energy: -168.082402 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -31.667 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.357 (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: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -598.150603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.321533 (E_RNA) where: Base-Base interactions energy: -437.889 where: short stacking energy: -170.674 Base-Backbone interact. energy: -0.000 local terms energy: -161.939255 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -587.181477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.181477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.327022 (E_RNA) where: Base-Base interactions energy: -427.097 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.400 local terms energy: -160.976893 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -585.758006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.758006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.082851 (E_RNA) where: Base-Base interactions energy: -434.021 where: short stacking energy: -167.844 Base-Backbone interact. energy: -0.001 local terms energy: -152.061274 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -571.084775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.084775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.343542 (E_RNA) where: Base-Base interactions energy: -421.995 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.004 local terms energy: -149.995638 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -566.287251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.287251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.370201 (E_RNA) where: Base-Base interactions energy: -423.185 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.001 local terms energy: -143.183905 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.083 (S_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: -560.020669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.020669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393867 (E_RNA) where: Base-Base interactions energy: -415.996 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.244 local terms energy: -146.097061 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.944 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -521.139692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.139692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.870868 (E_RNA) where: Base-Base interactions energy: -398.156 where: short stacking energy: -137.173 Base-Backbone interact. energy: 3.293 local terms energy: -127.008607 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -40.574 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -544.299911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.299911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.401341 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -151.976 Base-Backbone interact. energy: -0.158 local terms energy: -136.476448 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.101 (S_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: -536.105770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.105770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.262241 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.006 local terms energy: -137.087306 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -606.751207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.751207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.865648 (E_RNA) where: Base-Base interactions energy: -451.263 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.291 local terms energy: -155.312053 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.114 (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: 247 Temperature: 0.950000 Total energy: -600.232854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.232854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.705840 (E_RNA) where: Base-Base interactions energy: -430.105 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.030 local terms energy: -171.164962 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -585.429560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.429560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.101704 (E_RNA) where: Base-Base interactions energy: -429.039 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.122 local terms energy: -156.940284 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.672 (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: 247 Temperature: 1.050000 Total energy: -586.764859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.764859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.172362 (E_RNA) where: Base-Base interactions energy: -434.437 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.001 local terms energy: -152.973416 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -581.377668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.377668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680493 (E_RNA) where: Base-Base interactions energy: -434.201 where: short stacking energy: -166.504 Base-Backbone interact. energy: -0.044 local terms energy: -148.028904 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -579.155006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.155006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.388406 (E_RNA) where: Base-Base interactions energy: -420.681 where: short stacking energy: -167.459 Base-Backbone interact. energy: -0.001 local terms energy: -158.706105 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.233 (S_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: -566.467964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.467964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789153 (E_RNA) where: Base-Base interactions energy: -428.667 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.042 local terms energy: -138.334126 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -555.099405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.099405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.896799 (E_RNA) where: Base-Base interactions energy: -401.648 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.129 local terms energy: -154.119255 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.797 (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: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -497.135605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.135605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.689191 (E_RNA) where: Base-Base interactions energy: -386.141 where: short stacking energy: -144.258 Base-Backbone interact. energy: 0.371 local terms energy: -113.919152 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 2.554 (S_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: -531.143408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.143408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.552997 (E_RNA) where: Base-Base interactions energy: -395.762 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.213 local terms energy: -136.240700 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -604.034753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.034753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.193997 (E_RNA) where: Base-Base interactions energy: -439.291 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.587 local terms energy: -164.695879 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -592.798482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.798482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.200098 (E_RNA) where: Base-Base interactions energy: -435.619 where: short stacking energy: -168.685 Base-Backbone interact. energy: 0.339 local terms energy: -158.585278 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -598.492993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.492993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.832073 (E_RNA) where: Base-Base interactions energy: -438.698 where: short stacking energy: -166.911 Base-Backbone interact. energy: -0.000 local terms energy: -161.718006 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -577.294112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.294112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.782544 (E_RNA) where: Base-Base interactions energy: -425.546 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.042 local terms energy: -152.195300 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.488 (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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -579.251509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.251509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.555153 (E_RNA) where: Base-Base interactions energy: -420.890 where: short stacking energy: -163.880 Base-Backbone interact. energy: -0.290 local terms energy: -158.374600 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -570.475369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.475369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.681535 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.001 local terms energy: -151.355548 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.206 (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: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -567.550166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.550166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439724 (E_RNA) where: Base-Base interactions energy: -415.046 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.010 local terms energy: -153.383985 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.890 (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: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -557.460272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.460272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.071499 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.003 local terms energy: -156.053324 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.611 (S_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: 248 Temperature: 1.300000 Total energy: -534.721546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.721546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.839423 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -155.964 Base-Backbone interact. energy: -0.003 local terms energy: -128.651972 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -480.435378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.435378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.164645 (E_RNA) where: Base-Base interactions energy: -361.392 where: short stacking energy: -136.464 Base-Backbone interact. energy: 1.314 local terms energy: -124.086210 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -589.309179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.309179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706808 (E_RNA) where: Base-Base interactions energy: -431.391 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.003 local terms energy: -158.313371 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.398 (S_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: 249 Temperature: 0.950000 Total energy: -597.276562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.276562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.739093 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.178 local terms energy: -163.245702 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -589.178828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.379542 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -161.477 Base-Backbone interact. energy: -0.001 local terms energy: -165.245575 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -581.173490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.173490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595791 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.012 local terms energy: -159.037854 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.422 (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: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -579.213080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.213080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.502085 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.010 local terms energy: -150.573636 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.289 (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: 249 Temperature: 1.150000 Total energy: -564.361432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905095 (E_RNA) where: Base-Base interactions energy: -409.803 where: short stacking energy: -157.061 Base-Backbone interact. energy: -0.045 local terms energy: -155.057540 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -48.524 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -558.778043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.778043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654070 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.042 local terms energy: -146.198217 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.876 (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: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -555.585982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.585982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.044585 (E_RNA) where: Base-Base interactions energy: -413.487 where: short stacking energy: -162.561 Base-Backbone interact. energy: -0.003 local terms energy: -144.989145 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.434 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -542.231703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.231703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.925704 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -155.093 Base-Backbone interact. energy: 0.010 local terms energy: -138.640456 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.694 (S_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: 249 Temperature: 1.350000 Total energy: -471.070730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.070730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.292515 (E_RNA) where: Base-Base interactions energy: -341.974 where: short stacking energy: -126.532 Base-Backbone interact. energy: -0.092 local terms energy: -134.226294 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -38.487 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -604.241584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.156930 (E_RNA) where: Base-Base interactions energy: -431.925 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.493 local terms energy: -172.738502 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -51.388 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -592.733525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.733525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.148054 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.000 local terms energy: -162.051669 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -586.744073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.744073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.165884 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -168.104 Base-Backbone interact. energy: -0.122 local terms energy: -152.032987 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -595.292389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.292389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.650404 (E_RNA) where: Base-Base interactions energy: -431.118 where: short stacking energy: -167.831 Base-Backbone interact. energy: -0.488 local terms energy: -164.044292 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.358 (S_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: 250 Temperature: 1.100000 Total energy: -555.896011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.896011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.756030 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.239 local terms energy: -150.243941 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.860 (S_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: -566.082462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.082462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.350052 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.017 local terms energy: -145.915802 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.268 (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: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -556.245082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.245082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.844687 (E_RNA) where: Base-Base interactions energy: -415.852 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.881 local terms energy: -142.024146 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -560.955331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.955331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.174511 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -155.694 Base-Backbone interact. energy: -0.004 local terms energy: -152.387587 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.219 (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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -551.910698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.173457 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.003 local terms energy: -142.429849 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.263 (S_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: 250 Temperature: 1.350000 Total energy: -471.671182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.671182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.127739 (E_RNA) where: Base-Base interactions energy: -350.704 where: short stacking energy: -125.965 Base-Backbone interact. energy: 0.439 local terms energy: -122.862752 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -606.346091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.346091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.867797 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.000 local terms energy: -168.064078 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -596.470340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.470340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.608104 (E_RNA) where: Base-Base interactions energy: -432.857 where: short stacking energy: -169.327 Base-Backbone interact. energy: -0.157 local terms energy: -163.594636 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -589.332162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.332162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.474648 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.124 local terms energy: -150.756009 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.142 (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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -591.618525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.618525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862062 (E_RNA) where: Base-Base interactions energy: -438.979 where: short stacking energy: -172.588 Base-Backbone interact. energy: -0.164 local terms energy: -152.719519 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.244 (S_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: 251 Temperature: 1.100000 Total energy: -574.281172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.281172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.814415 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.000 local terms energy: -158.674861 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.533 (S_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: 251 Temperature: 1.150000 Total energy: -565.777643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.777643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508267 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.240 local terms energy: -143.030290 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.731 (S_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: 251 Temperature: 1.200000 Total energy: -564.110451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.110451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.374476 (E_RNA) where: Base-Base interactions energy: -416.974 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.041 local terms energy: -147.359067 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.264 (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: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -558.411830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.411830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657805 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.001 local terms energy: -145.403303 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -534.893989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.893989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.637570 (E_RNA) where: Base-Base interactions energy: -400.237 where: short stacking energy: -146.936 Base-Backbone interact. energy: 0.002 local terms energy: -135.552339 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -448.295896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.295896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.611869 (E_RNA) where: Base-Base interactions energy: -336.515 where: short stacking energy: -125.133 Base-Backbone interact. energy: -0.253 local terms energy: -122.843891 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 11.316 (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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -596.524168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.797082 (E_RNA) where: Base-Base interactions energy: -431.003 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.001 local terms energy: -165.793720 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.273 (S_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: 252 Temperature: 0.950000 Total energy: -594.021848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.021848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.806351 (E_RNA) where: Base-Base interactions energy: -428.373 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.002 local terms energy: -166.431590 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.785 (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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -588.253334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.253334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.731013 (E_RNA) where: Base-Base interactions energy: -427.115 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.482 local terms energy: -161.134458 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.478 (S_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: 252 Temperature: 1.050000 Total energy: -581.665129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.665129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.921176 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.001 local terms energy: -147.812856 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.256 (S_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: 252 Temperature: 1.100000 Total energy: -586.016145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.016145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.416342 (E_RNA) where: Base-Base interactions energy: -423.100 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.001 local terms energy: -163.315769 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -568.814743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.111600 (E_RNA) where: Base-Base interactions energy: -420.338 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.002 local terms energy: -148.771412 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.297 (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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -566.744022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196505 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.001 local terms energy: -148.493015 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 0.452 (S_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: 252 Temperature: 1.250000 Total energy: -546.592761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.592761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.316661 (E_RNA) where: Base-Base interactions energy: -413.725 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.809 local terms energy: -132.782626 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.724 (S_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: 252 Temperature: 1.300000 Total energy: -543.944786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.944786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.393257 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -150.006 Base-Backbone interact. energy: 1.835 local terms energy: -137.759505 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.448 (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: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -489.811205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.811205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.980515 (E_RNA) where: Base-Base interactions energy: -368.181 where: short stacking energy: -138.498 Base-Backbone interact. energy: -0.390 local terms energy: -123.409716 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -39.254 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -600.517979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.517979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.876923 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.001 local terms energy: -168.431974 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.359 (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: 253 Temperature: 0.950000 Total energy: -596.159158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.159158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.627362 (E_RNA) where: Base-Base interactions energy: -434.911 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.587 local terms energy: -161.129443 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -592.194962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.194962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.227937 (E_RNA) where: Base-Base interactions energy: -442.340 where: short stacking energy: -172.883 Base-Backbone interact. energy: 0.197 local terms energy: -151.111175 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -589.644585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.182472 (E_RNA) where: Base-Base interactions energy: -433.232 where: short stacking energy: -166.664 Base-Backbone interact. energy: 2.093 local terms energy: -159.054452 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -571.449462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.449462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.771308 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.167 local terms energy: -145.063841 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.322 (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: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -559.821915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.821915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515828 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.013 local terms energy: -150.441612 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.694 (S_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: 253 Temperature: 1.200000 Total energy: -560.716893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.716893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.893349 (E_RNA) where: Base-Base interactions energy: -403.571 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.640 local terms energy: -156.682488 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.176 (S_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: 253 Temperature: 1.250000 Total energy: -549.943084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.943084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.504428 (E_RNA) where: Base-Base interactions energy: -409.208 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.045 local terms energy: -141.251750 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.561 (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: 253 Temperature: 1.300000 Total energy: -545.427064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.427064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.597292 (E_RNA) where: Base-Base interactions energy: -405.129 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.617 local terms energy: -139.851507 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.170 (S_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: 253 Temperature: 1.350000 Total energy: -477.572953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.572953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.980177 (E_RNA) where: Base-Base interactions energy: -342.547 where: short stacking energy: -124.292 Base-Backbone interact. energy: -1.401 local terms energy: -136.032010 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -601.638592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.638592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.883704 (E_RNA) where: Base-Base interactions energy: -434.809 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.000 local terms energy: -167.074447 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -25.981 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.245 (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: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -597.447370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.447370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.939686 (E_RNA) where: Base-Base interactions energy: -434.829 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.244 local terms energy: -162.867238 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -50.766 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -592.549115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.549115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038808 (E_RNA) where: Base-Base interactions energy: -432.884 where: short stacking energy: -168.761 Base-Backbone interact. energy: -0.292 local terms energy: -160.367222 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -587.101348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.101348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.353793 (E_RNA) where: Base-Base interactions energy: -426.773 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.042 local terms energy: -160.539396 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.252 (S_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: 254 Temperature: 1.100000 Total energy: -577.179567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.179567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.550659 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.002 local terms energy: -153.778966 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.371 (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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -558.312274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.312274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.982631 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.014 local terms energy: -147.239098 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.670 (S_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: 254 Temperature: 1.200000 Total energy: -558.018915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.018915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.296542 (E_RNA) where: Base-Base interactions energy: -415.214 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.003 local terms energy: -143.079514 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.278 (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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -565.145096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.145096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.627169 (E_RNA) where: Base-Base interactions energy: -422.638 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.001 local terms energy: -142.988337 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.482 (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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -542.704834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.704834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.583876 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.004 local terms energy: -142.025271 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.879 (S_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: 254 Temperature: 1.350000 Total energy: -463.298908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.298908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.023682 (E_RNA) where: Base-Base interactions energy: -348.163 where: short stacking energy: -124.676 Base-Backbone interact. energy: 4.734 local terms energy: -121.594163 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -34.827 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: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -595.737316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.737316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.137019 (E_RNA) where: Base-Base interactions energy: -432.134 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.581 local terms energy: -163.422244 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -594.486364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.486364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.779713 (E_RNA) where: Base-Base interactions energy: -428.350 where: short stacking energy: -168.973 Base-Backbone interact. energy: -0.000 local terms energy: -166.429714 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.293 (S_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: -591.347246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.347246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.444671 (E_RNA) where: Base-Base interactions energy: -435.213 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.001 local terms energy: -156.231087 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -579.551787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.551787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680351 (E_RNA) where: Base-Base interactions energy: -430.432 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.002 local terms energy: -149.246919 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.129 (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: 255 Temperature: 1.100000 Total energy: -573.613905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.613905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.521219 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -161.744 Base-Backbone interact. energy: -0.002 local terms energy: -153.007232 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -48.703 Dist. restrs. and SS energy: 0.907 (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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -560.390623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.390623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667425 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -157.124 Base-Backbone interact. energy: -0.004 local terms energy: -143.960801 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.277 (S_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: 255 Temperature: 1.200000 Total energy: -574.164090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.270069 (E_RNA) where: Base-Base interactions energy: -428.425 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.012 local terms energy: -145.832839 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.106 (S_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: 255 Temperature: 1.250000 Total energy: -549.510396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.510396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.197617 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.125 local terms energy: -142.008650 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.687 (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: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -557.492533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.619292 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.001 local terms energy: -145.891573 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 1.127 (S_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: 255 Temperature: 1.350000 Total energy: -469.746027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.746027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.739595 (E_RNA) where: Base-Base interactions energy: -356.286 where: short stacking energy: -136.076 Base-Backbone interact. energy: -0.388 local terms energy: -116.065682 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -8.990 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -599.137987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.137987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.397558 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.000 local terms energy: -172.695269 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -51.366 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -585.370018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.370018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.483797 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -162.597 Base-Backbone interact. energy: -0.001 local terms energy: -162.954018 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.114 (S_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: -598.475726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.475726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.797459 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.005 local terms energy: -160.726488 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -582.149966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.149966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.783529 (E_RNA) where: Base-Base interactions energy: -422.321 where: short stacking energy: -164.400 Base-Backbone interact. energy: 0.462 local terms energy: -160.925325 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.634 (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: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -576.329803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.329803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.403669 (E_RNA) where: Base-Base interactions energy: -425.975 where: short stacking energy: -165.108 Base-Backbone interact. energy: -0.005 local terms energy: -150.423668 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.074 (S_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: 256 Temperature: 1.150000 Total energy: -561.685761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.329888 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.001 local terms energy: -139.962845 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.644 (S_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: 256 Temperature: 1.200000 Total energy: -559.493366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.493366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.588827 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -162.043 Base-Backbone interact. energy: 3.027 local terms energy: -150.472516 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 0.095 (S_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: 256 Temperature: 1.250000 Total energy: -563.966853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.966853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.285786 (E_RNA) where: Base-Base interactions energy: -417.070 where: short stacking energy: -159.615 Base-Backbone interact. energy: 0.918 local terms energy: -148.229783 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -507.873061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.873061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.821875 (E_RNA) where: Base-Base interactions energy: -374.455 where: short stacking energy: -149.288 Base-Backbone interact. energy: 4.084 local terms energy: -139.450647 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -41.810 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: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -545.925335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.925335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.050869 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.002 local terms energy: -142.269230 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -596.596887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.596887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.785632 (E_RNA) where: Base-Base interactions energy: -436.512 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.003 local terms energy: -161.091713 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -597.257584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.257584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.572675 (E_RNA) where: Base-Base interactions energy: -428.428 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.001 local terms energy: -169.143961 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.315 (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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -582.635775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.635775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.022418 (E_RNA) where: Base-Base interactions energy: -419.571 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.001 local terms energy: -163.450705 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -586.960519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.960519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.459809 (E_RNA) where: Base-Base interactions energy: -429.368 where: short stacking energy: -168.749 Base-Backbone interact. energy: -0.001 local terms energy: -158.090172 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.499 (S_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: 257 Temperature: 1.100000 Total energy: -584.096052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.096052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.270580 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -165.365 Base-Backbone interact. energy: 1.209 local terms energy: -153.220724 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.175 (S_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: 257 Temperature: 1.150000 Total energy: -569.905196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.905196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.029427 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.001 local terms energy: -148.326385 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.124 (S_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: 257 Temperature: 1.200000 Total energy: -567.930883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.930883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303675 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.019 local terms energy: -146.146935 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.373 (S_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: 257 Temperature: 1.250000 Total energy: -566.888978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.888978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.812928 (E_RNA) where: Base-Base interactions energy: -406.855 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.048 local terms energy: -160.910495 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.924 (S_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: 257 Temperature: 1.300000 Total energy: -487.795078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.795078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.703322 (E_RNA) where: Base-Base interactions energy: -359.460 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.826 local terms energy: -132.416850 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -39.840 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: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -538.907024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.907024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.178460 (E_RNA) where: Base-Base interactions energy: -407.830 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.001 local terms energy: -131.348400 where: bonds (distance) C4'-P energy: -9.824 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -600.568284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.683411 (E_RNA) where: Base-Base interactions energy: -436.047 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.519 local terms energy: -164.117309 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.115 (S_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: 258 Temperature: 0.950000 Total energy: -597.297459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.297459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.690626 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -170.237 Base-Backbone interact. energy: -0.216 local terms energy: -159.706689 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.393 (S_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: -590.114086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.114086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.500215 (E_RNA) where: Base-Base interactions energy: -424.958 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.289 local terms energy: -165.252775 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -53.446 Dist. restrs. and SS energy: 0.386 (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: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -586.827899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.827899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.038754 (E_RNA) where: Base-Base interactions energy: -434.837 where: short stacking energy: -167.195 Base-Backbone interact. energy: -0.002 local terms energy: -152.679882 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -575.047113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.047113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.020031 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.218 local terms energy: -149.981861 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.973 (S_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: 258 Temperature: 1.150000 Total energy: -572.305798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.305798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984469 (E_RNA) where: Base-Base interactions energy: -415.496 where: short stacking energy: -159.027 Base-Backbone interact. energy: 0.148 local terms energy: -160.145992 where: bonds (distance) C4'-P energy: -32.675 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -558.993564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.993564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.560531 (E_RNA) where: Base-Base interactions energy: -426.339 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.006 local terms energy: -133.216287 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.567 (S_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: 258 Temperature: 1.250000 Total energy: -548.943070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.943070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.947975 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.010 local terms energy: -134.620315 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -541.919116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.919116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.291821 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.004 local terms energy: -136.900197 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.373 (S_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: 258 Temperature: 1.350000 Total energy: -487.782820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.782820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.082311 (E_RNA) where: Base-Base interactions energy: -363.681 where: short stacking energy: -135.496 Base-Backbone interact. energy: -0.645 local terms energy: -124.756543 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -593.960888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.960888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.157353 (E_RNA) where: Base-Base interactions energy: -433.964 where: short stacking energy: -167.612 Base-Backbone interact. energy: -0.487 local terms energy: -159.706622 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.196 (S_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: 259 Temperature: 0.950000 Total energy: -600.448766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.448766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.669532 (E_RNA) where: Base-Base interactions energy: -438.210 where: short stacking energy: -166.294 Base-Backbone interact. energy: -0.005 local terms energy: -162.454280 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.221 (S_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: -589.256855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.568700 (E_RNA) where: Base-Base interactions energy: -434.436 where: short stacking energy: -169.184 Base-Backbone interact. energy: -0.007 local terms energy: -155.125160 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.312 (S_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: 259 Temperature: 1.050000 Total energy: -586.384244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.761364 (E_RNA) where: Base-Base interactions energy: -426.088 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.001 local terms energy: -160.672530 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.377 (S_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: 259 Temperature: 1.100000 Total energy: -567.426735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.426735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.717340 (E_RNA) where: Base-Base interactions energy: -428.649 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.163 local terms energy: -138.905143 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.291 (S_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: 259 Temperature: 1.150000 Total energy: -569.507768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.322204 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -157.265 Base-Backbone interact. energy: 1.516 local terms energy: -151.088696 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.814 (S_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: 259 Temperature: 1.200000 Total energy: -560.871345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.532771 (E_RNA) where: Base-Base interactions energy: -408.505 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.002 local terms energy: -153.025300 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.661 (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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -544.309096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.309096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.869731 (E_RNA) where: Base-Base interactions energy: -407.847 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.003 local terms energy: -138.271881 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -569.396041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.396041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.457018 (E_RNA) where: Base-Base interactions energy: -420.920 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.005 local terms energy: -148.532282 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.061 (S_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: 259 Temperature: 1.350000 Total energy: -471.510093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.510093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.514954 (E_RNA) where: Base-Base interactions energy: -349.292 where: short stacking energy: -124.143 Base-Backbone interact. energy: -0.241 local terms energy: -122.981961 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.005 (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: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -605.640124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.640124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.690278 (E_RNA) where: Base-Base interactions energy: -442.038 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.002 local terms energy: -163.650387 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. 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: -596.589219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.589219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894195 (E_RNA) where: Base-Base interactions energy: -439.489 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.001 local terms energy: -157.404975 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.305 (S_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: 260 Temperature: 1.000000 Total energy: -588.853455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.853455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.980045 (E_RNA) where: Base-Base interactions energy: -424.239 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.000 local terms energy: -164.741259 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.127 (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: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -576.778656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249256 (E_RNA) where: Base-Base interactions energy: -421.389 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.241 local terms energy: -156.366057 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -563.980289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.980289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.359796 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.015 local terms energy: -147.332426 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.380 (S_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: 260 Temperature: 1.150000 Total energy: -569.018973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.018973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237787 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.128 local terms energy: -141.837903 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.219 (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: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -556.265592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.265592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.579413 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.079 local terms energy: -137.115620 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -553.748583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.748583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.415343 (E_RNA) where: Base-Base interactions energy: -410.750 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.001 local terms energy: -143.663843 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.667 (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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -556.561622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.561622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.724992 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.000 local terms energy: -138.464302 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.163 (S_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: 260 Temperature: 1.350000 Total energy: -472.858896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.858896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.825198 (E_RNA) where: Base-Base interactions energy: -345.284 where: short stacking energy: -128.335 Base-Backbone interact. energy: -0.277 local terms energy: -130.263671 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -605.973351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.973351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.372946 (E_RNA) where: Base-Base interactions energy: -435.378 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.001 local terms energy: -170.993275 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -51.132 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -593.510439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.510439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574042 (E_RNA) where: Base-Base interactions energy: -441.474 where: short stacking energy: -171.389 Base-Backbone interact. energy: -0.004 local terms energy: -152.096081 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.064 (S_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: 261 Temperature: 1.000000 Total energy: -588.551185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.551185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.235533 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.041 local terms energy: -159.919225 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.684 (S_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: 261 Temperature: 1.050000 Total energy: -581.987254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.987254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.203764 (E_RNA) where: Base-Base interactions energy: -422.447 where: short stacking energy: -162.980 Base-Backbone interact. energy: -0.000 local terms energy: -159.756227 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.217 (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: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -570.795603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.497659 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.000 local terms energy: -153.028811 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -561.811222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.811222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.464066 (E_RNA) where: Base-Base interactions energy: -415.052 where: short stacking energy: -159.411 Base-Backbone interact. energy: -0.281 local terms energy: -147.131161 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.653 (S_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: 261 Temperature: 1.200000 Total energy: -560.923903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.923903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.262410 (E_RNA) where: Base-Base interactions energy: -415.253 where: short stacking energy: -162.046 Base-Backbone interact. energy: -0.001 local terms energy: -146.008647 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.339 (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: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -561.171180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.171180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.769021 (E_RNA) where: Base-Base interactions energy: -410.251 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.000 local terms energy: -151.517398 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.598 (S_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: 261 Temperature: 1.300000 Total energy: -540.417363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.417363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.844111 (E_RNA) where: Base-Base interactions energy: -405.589 where: short stacking energy: -150.932 Base-Backbone interact. energy: -0.028 local terms energy: -135.227404 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.427 (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: 261 Temperature: 1.350000 Total energy: -492.630340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.630340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.440633 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -136.937 Base-Backbone interact. energy: -0.300 local terms energy: -122.487835 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 1.810 (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: 262 Temperature: 0.900000 Total energy: -600.135238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.135238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.298240 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.000 local terms energy: -169.723626 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -591.859993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.859993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.059079 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -170.730 Base-Backbone interact. energy: -0.012 local terms energy: -162.771511 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.199 (S_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: 262 Temperature: 1.000000 Total energy: -598.228501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.228501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.531471 (E_RNA) where: Base-Base interactions energy: -439.425 where: short stacking energy: -166.675 Base-Backbone interact. energy: -0.001 local terms energy: -159.106284 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.303 (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: 9 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -588.994668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.994668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.406192 (E_RNA) where: Base-Base interactions energy: -430.102 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.001 local terms energy: -159.474220 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -568.221368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.221368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.428926 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.002 local terms energy: -154.580572 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -557.866723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.866723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.073123 (E_RNA) where: Base-Base interactions energy: -411.090 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.002 local terms energy: -146.980971 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.206 (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: 262 Temperature: 1.200000 Total energy: -558.384360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.384360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.879902 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -161.886 Base-Backbone interact. energy: -0.001 local terms energy: -143.431456 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.496 (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: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -538.285990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.285990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.571680 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.016 local terms energy: -124.549266 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.286 (S_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: 262 Temperature: 1.300000 Total energy: -544.601743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.434790 (E_RNA) where: Base-Base interactions energy: -411.216 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.248 local terms energy: -136.125131 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.154 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -493.695730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.695730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.263323 (E_RNA) where: Base-Base interactions energy: -372.693 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.159 local terms energy: -121.411446 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.568 (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: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -599.356485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.356485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.559575 (E_RNA) where: Base-Base interactions energy: -436.632 where: short stacking energy: -166.862 Base-Backbone interact. energy: -0.001 local terms energy: -162.927166 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.203 (S_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: 263 Temperature: 0.950000 Total energy: -601.860170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.860170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.117108 (E_RNA) where: Base-Base interactions energy: -437.778 where: short stacking energy: -168.035 Base-Backbone interact. energy: -0.002 local terms energy: -164.337201 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.257 (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: 263 Temperature: 1.000000 Total energy: -584.865693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.051948 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -162.490 Base-Backbone interact. energy: 0.468 local terms energy: -162.309942 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -594.282953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.282953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.654351 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -171.079 Base-Backbone interact. energy: -0.042 local terms energy: -160.506664 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -576.306790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.306790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434945 (E_RNA) where: Base-Base interactions energy: -434.712 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.613 local terms energy: -141.110442 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.128 (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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -561.666440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.660279 (E_RNA) where: Base-Base interactions energy: -422.297 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.122 local terms energy: -140.240769 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.994 (S_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: 263 Temperature: 1.200000 Total energy: -551.081562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.081562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.311721 (E_RNA) where: Base-Base interactions energy: -401.969 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.252 local terms energy: -149.091262 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.230 (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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -554.533330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.533330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.778823 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.015 local terms energy: -149.142415 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.245 (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: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -532.146698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.146698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.218357 (E_RNA) where: Base-Base interactions energy: -408.544 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.009 local terms energy: -123.665068 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.072 (S_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: 263 Temperature: 1.350000 Total energy: -499.761977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.761977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.453708 (E_RNA) where: Base-Base interactions energy: -367.319 where: short stacking energy: -133.552 Base-Backbone interact. energy: 0.441 local terms energy: -135.576070 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -37.022 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: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -604.152532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.152532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.359498 (E_RNA) where: Base-Base interactions energy: -437.884 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.000 local terms energy: -166.475547 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.207 (S_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: 264 Temperature: 0.950000 Total energy: -597.947592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.947592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.079138 (E_RNA) where: Base-Base interactions energy: -433.518 where: short stacking energy: -166.017 Base-Backbone interact. energy: -0.000 local terms energy: -164.560462 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.132 (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: 264 Temperature: 1.000000 Total energy: -586.475945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.475945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.931720 (E_RNA) where: Base-Base interactions energy: -433.108 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.003 local terms energy: -153.820139 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -590.034180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.034180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.339836 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -170.133 Base-Backbone interact. energy: -0.043 local terms energy: -166.573925 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -578.241470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.241470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564105 (E_RNA) where: Base-Base interactions energy: -421.769 where: short stacking energy: -159.945 Base-Backbone interact. energy: 0.410 local terms energy: -157.204314 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.378 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -566.974804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.974804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.471933 (E_RNA) where: Base-Base interactions energy: -406.370 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.414 local terms energy: -160.688074 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.497 (S_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: 264 Temperature: 1.200000 Total energy: -551.488684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.488684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.706156 (E_RNA) where: Base-Base interactions energy: -414.245 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.003 local terms energy: -137.458450 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.217 (S_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: 264 Temperature: 1.250000 Total energy: -539.443372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.443372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.381291 (E_RNA) where: Base-Base interactions energy: -406.418 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.606 local terms energy: -133.357902 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -47.037 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: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -547.813495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.813495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.963082 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.005 local terms energy: -146.701298 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 1.150 (S_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: 264 Temperature: 1.350000 Total energy: -493.989515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.989515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.507149 (E_RNA) where: Base-Base interactions energy: -380.067 where: short stacking energy: -141.657 Base-Backbone interact. energy: 2.714 local terms energy: -117.154084 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -608.037202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.037202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.042732 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -168.405 Base-Backbone interact. energy: -0.002 local terms energy: -170.725959 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.006 (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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -592.183670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.183670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.226763 (E_RNA) where: Base-Base interactions energy: -431.896 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.001 local terms energy: -160.330144 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.043 (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: 265 Temperature: 1.000000 Total energy: -583.897956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.897956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.131949 (E_RNA) where: Base-Base interactions energy: -426.883 where: short stacking energy: -160.643 Base-Backbone interact. energy: -0.001 local terms energy: -157.247675 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.234 (S_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: 265 Temperature: 1.050000 Total energy: -586.431096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.431096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.174975 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.000 local terms energy: -167.161063 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -48.595 Dist. restrs. and SS energy: 0.744 (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: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -576.494224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.494224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.694433 (E_RNA) where: Base-Base interactions energy: -424.517 where: short stacking energy: -164.639 Base-Backbone interact. energy: -0.123 local terms energy: -153.295225 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -555.246841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.246841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.371131 (E_RNA) where: Base-Base interactions energy: -419.119 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.135 local terms energy: -136.117833 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.124 (S_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: 265 Temperature: 1.200000 Total energy: -546.633243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.633243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.977511 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.016 local terms energy: -126.257360 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -553.066911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.066911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.306703 (E_RNA) where: Base-Base interactions energy: -407.749 where: short stacking energy: -150.319 Base-Backbone interact. energy: 0.149 local terms energy: -146.295778 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -504.165108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.165108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.842286 (E_RNA) where: Base-Base interactions energy: -371.706 where: short stacking energy: -138.589 Base-Backbone interact. energy: -0.712 local terms energy: -132.424915 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -37.401 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: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -485.829702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.829702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.941908 (E_RNA) where: Base-Base interactions energy: -374.479 where: short stacking energy: -141.760 Base-Backbone interact. energy: -1.136 local terms energy: -114.327199 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -605.453153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.453153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.711634 (E_RNA) where: Base-Base interactions energy: -444.965 where: short stacking energy: -175.387 Base-Backbone interact. energy: -0.001 local terms energy: -162.217751 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -601.211642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.211642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.660516 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -172.760 Base-Backbone interact. energy: -0.280 local terms energy: -161.382500 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.449 (S_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: 266 Temperature: 1.000000 Total energy: -593.321992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.321992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.700071 (E_RNA) where: Base-Base interactions energy: -432.500 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.238 local terms energy: -161.352638 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -50.308 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -578.963274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.963274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120081 (E_RNA) where: Base-Base interactions energy: -429.013 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.014 local terms energy: -150.093125 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.157 (S_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: 266 Temperature: 1.100000 Total energy: -574.553815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.553815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.664344 (E_RNA) where: Base-Base interactions energy: -423.886 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.165 local terms energy: -150.804486 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -555.058474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.058474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.624753 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -160.033 Base-Backbone interact. energy: -0.157 local terms energy: -135.472431 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -560.972249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.972249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.270089 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.000 local terms energy: -146.042019 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -551.937291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.937291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.192849 (E_RNA) where: Base-Base interactions energy: -411.402 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.132 local terms energy: -141.979795 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -479.556357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.556357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.234350 (E_RNA) where: Base-Base interactions energy: -362.926 where: short stacking energy: -136.940 Base-Backbone interact. energy: -0.918 local terms energy: -119.390452 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -36.736 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: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -500.935778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.541699 (E_RNA) where: Base-Base interactions energy: -383.208 where: short stacking energy: -142.272 Base-Backbone interact. energy: -0.004 local terms energy: -118.360330 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -602.275293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.275293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.824862 (E_RNA) where: Base-Base interactions energy: -438.196 where: short stacking energy: -166.750 Base-Backbone interact. energy: -0.001 local terms energy: -164.628023 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.550 (S_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: 267 Temperature: 0.950000 Total energy: -604.046574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.046574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.452377 (E_RNA) where: Base-Base interactions energy: -435.087 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.041 local terms energy: -169.324005 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.406 (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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -589.787074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.787074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051968 (E_RNA) where: Base-Base interactions energy: -429.188 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.001 local terms energy: -160.862184 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.265 (S_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: 267 Temperature: 1.050000 Total energy: -589.243587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.243587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.384009 (E_RNA) where: Base-Base interactions energy: -431.395 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.001 local terms energy: -157.987650 where: bonds (distance) C4'-P energy: -31.044 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.140 (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: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -577.483129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.483129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.840164 (E_RNA) where: Base-Base interactions energy: -424.827 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.005 local terms energy: -153.007623 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.357 (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: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -573.340498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.340498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.092294 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -160.981 Base-Backbone interact. energy: -0.003 local terms energy: -164.391506 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.504 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: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -565.142465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.142465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357714 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.001 local terms energy: -148.180879 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.215 (S_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: -543.087514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.087514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.516824 (E_RNA) where: Base-Base interactions energy: -410.052 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.001 local terms energy: -134.228016 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -499.211106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.211106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.683161 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -135.006 Base-Backbone interact. energy: -1.074 local terms energy: -131.033954 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.472 (S_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: 267 Temperature: 1.350000 Total energy: -505.818141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.818141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.601051 (E_RNA) where: Base-Base interactions energy: -378.395 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.025 local terms energy: -128.181337 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -605.917003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.917003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.203421 (E_RNA) where: Base-Base interactions energy: -437.063 where: short stacking energy: -171.956 Base-Backbone interact. energy: -0.001 local terms energy: -169.719869 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -35.225 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -591.615148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.225385 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -167.299 Base-Backbone interact. energy: -0.003 local terms energy: -162.850701 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -584.855374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.855374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.435550 (E_RNA) where: Base-Base interactions energy: -424.288 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.001 local terms energy: -161.146599 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.580 (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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -588.693997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.693997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.096695 (E_RNA) where: Base-Base interactions energy: -421.754 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.293 local terms energy: -167.050355 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -50.987 Dist. restrs. and SS energy: 0.403 (S_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: 268 Temperature: 1.100000 Total energy: -578.512330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.512330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.745576 (E_RNA) where: Base-Base interactions energy: -422.791 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.043 local terms energy: -155.944584 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -569.130351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.516116 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.001 local terms energy: -151.694648 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -560.067264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.067264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.815076 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.593 local terms energy: -140.143236 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.748 (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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -574.451019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.451019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.623864 (E_RNA) where: Base-Base interactions energy: -423.014 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.002 local terms energy: -152.162839 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -523.816451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.816451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.572403 (E_RNA) where: Base-Base interactions energy: -395.096 where: short stacking energy: -153.403 Base-Backbone interact. energy: 2.597 local terms energy: -132.073661 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.756 (S_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: 268 Temperature: 1.350000 Total energy: -469.418114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.418114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.575849 (E_RNA) where: Base-Base interactions energy: -348.012 where: short stacking energy: -126.711 Base-Backbone interact. energy: 0.712 local terms energy: -126.276126 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -40.225 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: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -603.468620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.468620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.622307 (E_RNA) where: Base-Base interactions energy: -443.194 where: short stacking energy: -172.043 Base-Backbone interact. energy: -0.013 local terms energy: -160.770347 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -594.742059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.742059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.919690 (E_RNA) where: Base-Base interactions energy: -433.551 where: short stacking energy: -168.409 Base-Backbone interact. energy: -0.001 local terms energy: -161.367534 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.178 (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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -592.991239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.991239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.601663 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -165.719 Base-Backbone interact. energy: -0.042 local terms energy: -163.309509 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -577.667601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.667601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.874659 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -160.896 Base-Backbone interact. energy: -0.197 local terms energy: -153.566276 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -574.833927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.833927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.226678 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -160.013 Base-Backbone interact. energy: -0.001 local terms energy: -154.457514 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.393 (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: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -572.379584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.379584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.803929 (E_RNA) where: Base-Base interactions energy: -421.601 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.001 local terms energy: -153.181926 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.979 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -566.743107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.743107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.822120 (E_RNA) where: Base-Base interactions energy: -405.450 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.010 local terms energy: -162.362997 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 1.079 (S_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: 269 Temperature: 1.250000 Total energy: -552.072157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.072157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.629113 (E_RNA) where: Base-Base interactions energy: -419.072 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.002 local terms energy: -133.555056 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.557 (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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -551.235626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.606024 (E_RNA) where: Base-Base interactions energy: -417.258 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.575 local terms energy: -133.773015 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.370 (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: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -449.412890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.412890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.526597 (E_RNA) where: Base-Base interactions energy: -357.659 where: short stacking energy: -126.597 Base-Backbone interact. energy: 0.353 local terms energy: -96.220559 where: bonds (distance) C4'-P energy: -9.267 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -604.435400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.435400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.726457 (E_RNA) where: Base-Base interactions energy: -435.439 where: short stacking energy: -165.065 Base-Backbone interact. energy: -0.517 local terms energy: -168.769992 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.291 (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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -600.004644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.310150 (E_RNA) where: Base-Base interactions energy: -430.380 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.014 local terms energy: -169.915250 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -52.854 Dist. restrs. and SS energy: 0.306 (S_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: 270 Temperature: 1.000000 Total energy: -591.906141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.906141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.520816 (E_RNA) where: Base-Base interactions energy: -435.548 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.280 local terms energy: -156.692919 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -574.995030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.995030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.249909 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.015 local terms energy: -154.803375 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -577.095888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.095888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.316418 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.000 local terms energy: -151.713626 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -567.532859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.532859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.649137 (E_RNA) where: Base-Base interactions energy: -427.110 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.000 local terms energy: -140.538979 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -560.329018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.329018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.499680 (E_RNA) where: Base-Base interactions energy: -415.771 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.241 local terms energy: -144.486944 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.171 (S_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: 270 Temperature: 1.250000 Total energy: -549.976934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.518950 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.009 local terms energy: -144.977208 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.542 (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: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -551.368497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.368497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.937964 (E_RNA) where: Base-Base interactions energy: -398.777 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.005 local terms energy: -153.701338 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -503.751871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.751871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.290028 (E_RNA) where: Base-Base interactions energy: -376.096 where: short stacking energy: -132.390 Base-Backbone interact. energy: -0.190 local terms energy: -128.004069 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -604.749890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.749890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.932611 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.001 local terms energy: -164.646201 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -601.315682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.315682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602858 (E_RNA) where: Base-Base interactions energy: -436.262 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.122 local terms energy: -165.218831 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.850 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -592.525797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.525797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.525797 (E_RNA) where: Base-Base interactions energy: -435.253 where: short stacking energy: -169.398 Base-Backbone interact. energy: -0.240 local terms energy: -157.033653 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -30.710 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -574.410618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.410618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813348 (E_RNA) where: Base-Base interactions energy: -423.328 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.003 local terms energy: -151.941109 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -574.268160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.268160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.518313 (E_RNA) where: Base-Base interactions energy: -416.614 where: short stacking energy: -161.356 Base-Backbone interact. energy: -0.000 local terms energy: -157.979946 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -569.092977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.092977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.677150 (E_RNA) where: Base-Base interactions energy: -413.578 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.002 local terms energy: -156.097963 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -555.794485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.794485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.953055 (E_RNA) where: Base-Base interactions energy: -409.501 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.003 local terms energy: -146.449071 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.159 (S_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: -544.111840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.111840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.639420 (E_RNA) where: Base-Base interactions energy: -410.163 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.004 local terms energy: -134.472220 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.528 (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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -547.364541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.364541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450054 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.044 local terms energy: -142.650058 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -497.326855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.326855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.175302 (E_RNA) where: Base-Base interactions energy: -374.332 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.011 local terms energy: -126.144951 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -601.625707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.625707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.968704 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -171.092 Base-Backbone interact. energy: -0.000 local terms energy: -168.697529 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.343 (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: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -591.741714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.741714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.079833 (E_RNA) where: Base-Base interactions energy: -430.050 where: short stacking energy: -165.437 Base-Backbone interact. energy: -0.006 local terms energy: -162.023752 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -596.330814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.330814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.712690 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.001 local terms energy: -163.398091 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 0.382 (S_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: 272 Temperature: 1.050000 Total energy: -587.097042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.097042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.432942 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.006 local terms energy: -153.982660 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -583.536168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.741530 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.001 local terms energy: -155.809720 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -576.985341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.985341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.180392 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.002 local terms energy: -154.157001 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -554.863774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.134267 (E_RNA) where: Base-Base interactions energy: -414.031 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.003 local terms energy: -143.288465 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -46.451 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -554.762635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.762635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.451217 (E_RNA) where: Base-Base interactions energy: -407.952 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.183 local terms energy: -147.316103 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -541.722185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.722185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.866410 (E_RNA) where: Base-Base interactions energy: -403.389 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.004 local terms energy: -139.473693 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 1.144 (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: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -474.774341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.774341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.623197 (E_RNA) where: Base-Base interactions energy: -361.968 where: short stacking energy: -142.462 Base-Backbone interact. energy: 2.173 local terms energy: -118.927258 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -605.767402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.767402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043639 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.041 local terms energy: -165.873319 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.276 (S_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: 273 Temperature: 0.950000 Total energy: -599.126154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.126154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.316162 (E_RNA) where: Base-Base interactions energy: -432.264 where: short stacking energy: -166.438 Base-Backbone interact. energy: -0.211 local terms energy: -166.840764 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -588.715065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.715065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.331800 (E_RNA) where: Base-Base interactions energy: -430.088 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.010 local terms energy: -159.233110 where: bonds (distance) C4'-P energy: -32.314 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.617 (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: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -595.355318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524419 (E_RNA) where: Base-Base interactions energy: -433.346 where: short stacking energy: -165.870 Base-Backbone interact. energy: -0.003 local terms energy: -162.176077 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.169 (S_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: 273 Temperature: 1.100000 Total energy: -580.981103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.981103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177258 (E_RNA) where: Base-Base interactions energy: -423.469 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.002 local terms energy: -157.706514 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.196 (S_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: 273 Temperature: 1.150000 Total energy: -577.959316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.959316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.288142 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -157.785 Base-Backbone interact. energy: -0.002 local terms energy: -154.193840 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -564.858411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.858411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.015396 (E_RNA) where: Base-Base interactions energy: -420.630 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.219 local terms energy: -144.165906 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.157 (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: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -560.653051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.653051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.102229 (E_RNA) where: Base-Base interactions energy: -409.549 where: short stacking energy: -157.276 Base-Backbone interact. energy: -0.000 local terms energy: -151.553150 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -36.042 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.449 (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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -556.222090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.222090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.139364 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.167 local terms energy: -143.770594 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.917 (S_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: 273 Temperature: 1.350000 Total energy: -484.170737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.170737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.806606 (E_RNA) where: Base-Base interactions energy: -360.847 where: short stacking energy: -141.847 Base-Backbone interact. energy: 0.137 local terms energy: -129.096874 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -40.300 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: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -604.934601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.934601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.405866 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.005 local terms energy: -172.246451 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.471 (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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -598.423797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.423797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.672077 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.631 local terms energy: -166.419797 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -586.218671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.218671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760133 (E_RNA) where: Base-Base interactions energy: -429.781 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.000 local terms energy: -157.375216 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -576.991090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.991090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.326046 (E_RNA) where: Base-Base interactions energy: -415.936 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.001 local terms energy: -161.389366 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.335 (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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -578.048369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678025 (E_RNA) where: Base-Base interactions energy: -425.741 where: short stacking energy: -159.443 Base-Backbone interact. energy: 0.028 local terms energy: -153.002651 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -577.954835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.954835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.547309 (E_RNA) where: Base-Base interactions energy: -426.499 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.045 local terms energy: -152.003782 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.592 (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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -564.319993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.319993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.581603 (E_RNA) where: Base-Base interactions energy: -424.366 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.368 local terms energy: -139.847514 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -560.803001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.803001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.112172 (E_RNA) where: Base-Base interactions energy: -412.665 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.010 local terms energy: -148.437440 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.309 (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: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -545.674074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.674074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.822235 (E_RNA) where: Base-Base interactions energy: -419.244 where: short stacking energy: -158.763 Base-Backbone interact. energy: -0.157 local terms energy: -126.421221 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -12.507 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 0.148 (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: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -540.922111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.922111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.447768 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -154.354 Base-Backbone interact. energy: -0.003 local terms energy: -136.041703 where: bonds (distance) C4'-P energy: -18.802 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.526 (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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -602.968425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.968425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.411303 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.001 local terms energy: -166.755814 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -52.774 Dist. restrs. and SS energy: 0.443 (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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -596.203527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.203527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.813004 (E_RNA) where: Base-Base interactions energy: -435.469 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.000 local terms energy: -161.343227 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.609 (S_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: 275 Temperature: 1.000000 Total energy: -581.963898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.500749 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.003 local terms energy: -156.972496 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -576.287207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.506147 (E_RNA) where: Base-Base interactions energy: -433.536 where: short stacking energy: -164.198 Base-Backbone interact. energy: -0.014 local terms energy: -143.566629 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -582.214087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.214087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.574623 (E_RNA) where: Base-Base interactions energy: -418.521 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.002 local terms energy: -164.052129 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.361 (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: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -568.987215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.987215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.134017 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -165.725 Base-Backbone interact. energy: -0.026 local terms energy: -144.336631 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.147 (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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -569.891249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.891249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.151352 (E_RNA) where: Base-Base interactions energy: -417.333 where: short stacking energy: -161.294 Base-Backbone interact. energy: 1.327 local terms energy: -154.145077 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -555.914878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.914878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.947863 (E_RNA) where: Base-Base interactions energy: -416.017 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.001 local terms energy: -141.156463 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -537.004489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.004489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.367810 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -151.061 Base-Backbone interact. energy: -0.212 local terms energy: -136.403762 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -522.102943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.102943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.679282 (E_RNA) where: Base-Base interactions energy: -397.465 where: short stacking energy: -145.399 Base-Backbone interact. energy: -0.049 local terms energy: -125.165380 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -604.047149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.047149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.261934 (E_RNA) where: Base-Base interactions energy: -439.772 where: short stacking energy: -172.408 Base-Backbone interact. energy: -0.003 local terms energy: -164.487324 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.215 (S_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: 276 Temperature: 0.950000 Total energy: -593.474922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.997385 (E_RNA) where: Base-Base interactions energy: -426.802 where: short stacking energy: -167.553 Base-Backbone interact. energy: -0.042 local terms energy: -167.153732 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.522 (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: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -592.218279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.218279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.384580 (E_RNA) where: Base-Base interactions energy: -433.916 where: short stacking energy: -169.876 Base-Backbone interact. energy: -0.005 local terms energy: -159.395368 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -580.318868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.318868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.714533 (E_RNA) where: Base-Base interactions energy: -436.610 where: short stacking energy: -164.170 Base-Backbone interact. energy: -0.004 local terms energy: -144.858171 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -575.632054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.632054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930104 (E_RNA) where: Base-Base interactions energy: -420.498 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.001 local terms energy: -155.432005 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.298 (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: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -569.052650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.052650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039997 (E_RNA) where: Base-Base interactions energy: -416.697 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.003 local terms energy: -153.340367 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.987 (S_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: 276 Temperature: 1.200000 Total energy: -560.334884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538741 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.157 local terms energy: -156.202901 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -564.708721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.708721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.165544 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -158.134 Base-Backbone interact. energy: -0.003 local terms energy: -153.795189 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.457 (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: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -565.963367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.963367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.495010 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.007 local terms energy: -156.473910 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.532 (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: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -542.396770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.396770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618327 (E_RNA) where: Base-Base interactions energy: -404.344 where: short stacking energy: -151.242 Base-Backbone interact. energy: -0.001 local terms energy: -138.273447 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.222 (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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -607.249776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.249776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.382937 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -170.803 Base-Backbone interact. energy: -0.122 local terms energy: -170.528756 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -603.163949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.163949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.276802 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.000 local terms energy: -163.259868 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -589.096360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.096360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.310654 (E_RNA) where: Base-Base interactions energy: -434.356 where: short stacking energy: -165.147 Base-Backbone interact. energy: -0.238 local terms energy: -155.223530 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -588.007756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.007756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.108897 (E_RNA) where: Base-Base interactions energy: -434.280 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.001 local terms energy: -153.827368 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.101 (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: 6 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -574.707108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.707108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991679 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.001 local terms energy: -150.045922 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -562.162503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.162503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.021297 (E_RNA) where: Base-Base interactions energy: -415.887 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.002 local terms energy: -147.131841 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.859 (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: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -567.698755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.698755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.586884 (E_RNA) where: Base-Base interactions energy: -416.822 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.028 local terms energy: -153.385195 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -576.524079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.524079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.278882 (E_RNA) where: Base-Base interactions energy: -422.967 where: short stacking energy: -163.029 Base-Backbone interact. energy: 0.169 local terms energy: -154.481654 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.755 (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: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -548.052525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.230355 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.002 local terms energy: -142.701978 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 1.178 (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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -537.465257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.465257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.530183 (E_RNA) where: Base-Base interactions energy: -393.927 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.165 local terms energy: -146.438097 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -49.078 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: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -600.718783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.718783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.037735 (E_RNA) where: Base-Base interactions energy: -433.284 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.009 local terms energy: -167.745280 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.319 (S_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: 278 Temperature: 0.950000 Total energy: -601.856124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.856124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.271803 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.001 local terms energy: -176.067753 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.416 (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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -602.753924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.753924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.890685 (E_RNA) where: Base-Base interactions energy: -438.846 where: short stacking energy: -175.089 Base-Backbone interact. energy: -0.001 local terms energy: -164.043771 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -587.320122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.320122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.770533 (E_RNA) where: Base-Base interactions energy: -428.846 where: short stacking energy: -164.918 Base-Backbone interact. energy: 0.419 local terms energy: -161.223512 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -568.768413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.768413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.135485 (E_RNA) where: Base-Base interactions energy: -414.580 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.001 local terms energy: -154.555219 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.367 (S_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: 278 Temperature: 1.150000 Total energy: -583.162246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.162246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.305481 (E_RNA) where: Base-Base interactions energy: -427.233 where: short stacking energy: -168.064 Base-Backbone interact. energy: -0.864 local terms energy: -157.548084 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -52.299 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -564.426369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.721416 (E_RNA) where: Base-Base interactions energy: -419.951 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.239 local terms energy: -144.531497 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.295 (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: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -560.102025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.102025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.404956 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.001 local terms energy: -143.384331 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.303 (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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -553.321717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.321717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.191887 (E_RNA) where: Base-Base interactions energy: -412.227 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.313 local terms energy: -141.651789 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.870 (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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -558.277583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.277583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.582751 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.003 local terms energy: -149.726055 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -598.000673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.000673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032851 (E_RNA) where: Base-Base interactions energy: -436.246 where: short stacking energy: -170.136 Base-Backbone interact. energy: -0.286 local terms energy: -161.500661 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.032 (S_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: 279 Temperature: 0.950000 Total energy: -595.637834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.637834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.341579 (E_RNA) where: Base-Base interactions energy: -426.511 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.000 local terms energy: -170.118354 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -30.556 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -588.705273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.705273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.070145 (E_RNA) where: Base-Base interactions energy: -429.533 where: short stacking energy: -167.609 Base-Backbone interact. energy: -0.001 local terms energy: -159.537031 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -570.631551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.230187 (E_RNA) where: Base-Base interactions energy: -417.822 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.003 local terms energy: -154.705343 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -582.360537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.360537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.765357 (E_RNA) where: Base-Base interactions energy: -420.948 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.001 local terms energy: -161.823896 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -580.904435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.904435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.260590 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.001 local terms energy: -153.315054 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.356 (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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -563.714001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.714001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.999088 (E_RNA) where: Base-Base interactions energy: -416.293 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.002 local terms energy: -148.818223 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -548.275891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.252664 (E_RNA) where: Base-Base interactions energy: -415.051 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.001 local terms energy: -134.200836 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.977 (S_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: 279 Temperature: 1.300000 Total energy: -550.357916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.357916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.116208 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.001 local terms energy: -145.042060 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -549.721059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.721059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368237 (E_RNA) where: Base-Base interactions energy: -405.298 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.037 local terms energy: -146.896104 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -596.889573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.889573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.214106 (E_RNA) where: Base-Base interactions energy: -439.082 where: short stacking energy: -172.613 Base-Backbone interact. energy: -0.003 local terms energy: -158.129574 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -600.818330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.818330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.544808 (E_RNA) where: Base-Base interactions energy: -439.246 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.001 local terms energy: -162.297826 where: bonds (distance) C4'-P energy: -32.254 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -49.696 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: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -597.004555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.004555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.131679 (E_RNA) where: Base-Base interactions energy: -432.903 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.158 local terms energy: -164.070515 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.127 (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: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -569.277222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.277222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.482856 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.021 local terms energy: -148.177003 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -584.692945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.692945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.229435 (E_RNA) where: Base-Base interactions energy: -425.700 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.002 local terms energy: -159.527670 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.536 (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: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -559.432844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.432844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.808763 (E_RNA) where: Base-Base interactions energy: -409.275 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.010 local terms energy: -150.523994 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.376 (S_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: 280 Temperature: 1.200000 Total energy: -555.800961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.800961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.037715 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.559 local terms energy: -139.781070 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.237 (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: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -557.195099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.195099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.182387 (E_RNA) where: Base-Base interactions energy: -411.270 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.158 local terms energy: -149.837718 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -553.572375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.616522 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.006 local terms energy: -134.665881 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -558.050688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.050688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324421 (E_RNA) where: Base-Base interactions energy: -414.505 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.122 local terms energy: -143.697738 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -592.589053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.589053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715296 (E_RNA) where: Base-Base interactions energy: -433.857 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.006 local terms energy: -158.851722 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.126 (S_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: 281 Temperature: 0.950000 Total energy: -596.293176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.293176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.917943 (E_RNA) where: Base-Base interactions energy: -437.862 where: short stacking energy: -173.040 Base-Backbone interact. energy: -0.001 local terms energy: -159.055555 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -592.468456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.654890 (E_RNA) where: Base-Base interactions energy: -430.306 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.001 local terms energy: -162.347219 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -582.887717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319495 (E_RNA) where: Base-Base interactions energy: -427.116 where: short stacking energy: -169.904 Base-Backbone interact. energy: -0.001 local terms energy: -157.321468 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -578.836786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.582995 (E_RNA) where: Base-Base interactions energy: -421.263 where: short stacking energy: -164.357 Base-Backbone interact. energy: -0.005 local terms energy: -158.451226 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -29.055 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -581.397031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.397031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.610019 (E_RNA) where: Base-Base interactions energy: -440.209 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.042 local terms energy: -141.358980 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.213 (S_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: 281 Temperature: 1.200000 Total energy: -565.607341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.607341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.448271 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.001 local terms energy: -148.094334 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.506 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -560.145292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.145292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.594690 (E_RNA) where: Base-Base interactions energy: -413.866 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.001 local terms energy: -147.089394 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -547.728313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.728313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.942844 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.013 local terms energy: -142.331406 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 1.215 (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: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -543.783125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.783125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.513161 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.015 local terms energy: -140.004912 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -609.543671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.543671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.938921 (E_RNA) where: Base-Base interactions energy: -445.324 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.000 local terms energy: -164.614975 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.395 (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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -590.195953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.758114 (E_RNA) where: Base-Base interactions energy: -429.944 where: short stacking energy: -171.260 Base-Backbone interact. energy: -0.003 local terms energy: -160.848746 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -598.906467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.906467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.068544 (E_RNA) where: Base-Base interactions energy: -437.234 where: short stacking energy: -173.282 Base-Backbone interact. energy: -0.239 local terms energy: -161.595268 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -588.198557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.198557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.690284 (E_RNA) where: Base-Base interactions energy: -430.547 where: short stacking energy: -173.112 Base-Backbone interact. energy: -0.001 local terms energy: -158.537718 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -580.990192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.990192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.177553 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.002 local terms energy: -158.697953 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -575.669426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.669426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.935093 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -163.125 Base-Backbone interact. energy: -0.050 local terms energy: -148.894534 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -560.342758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.342758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.889373 (E_RNA) where: Base-Base interactions energy: -420.253 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.000 local terms energy: -142.234191 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -557.181458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.181458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.360427 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.000 local terms energy: -143.862638 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.179 (S_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: 282 Temperature: 1.300000 Total energy: -544.732454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.732454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.385448 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.005 local terms energy: -142.895558 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -534.099590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.099590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.104757 (E_RNA) where: Base-Base interactions energy: -397.452 where: short stacking energy: -155.796 Base-Backbone interact. energy: -0.212 local terms energy: -137.440483 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 1.005 (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: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -604.171221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.171221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.430237 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -170.689 Base-Backbone interact. energy: -0.289 local terms energy: -168.359025 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -594.816269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.816269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.132850 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -170.281 Base-Backbone interact. energy: -0.001 local terms energy: -161.100254 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.317 (S_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: 283 Temperature: 1.000000 Total energy: -589.555976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.555976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.181675 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.157 local terms energy: -164.736603 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -580.634540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.634540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.887487 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.165 local terms energy: -157.593395 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -587.321131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.321131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.535333 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.004 local terms energy: -153.169908 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.214 (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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -572.633272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.719624 (E_RNA) where: Base-Base interactions energy: -420.601 where: short stacking energy: -166.072 Base-Backbone interact. energy: -0.010 local terms energy: -153.709955 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -563.461853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.461853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.918028 (E_RNA) where: Base-Base interactions energy: -401.579 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.500 local terms energy: -161.920035 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -555.348655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.348655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.785905 (E_RNA) where: Base-Base interactions energy: -407.622 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.124 local terms energy: -148.040773 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.437 (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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -536.596562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.596562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.237793 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.240 local terms energy: -135.992798 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.641 (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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -531.359030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.359030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.331050 (E_RNA) where: Base-Base interactions energy: -394.593 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.006 local terms energy: -137.732651 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.972 (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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -602.082653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.082653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.242141 (E_RNA) where: Base-Base interactions energy: -441.920 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.002 local terms energy: -160.320105 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.159 (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: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -600.854484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.854484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173232 (E_RNA) where: Base-Base interactions energy: -440.073 where: short stacking energy: -173.072 Base-Backbone interact. energy: -0.001 local terms energy: -161.098590 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -589.326637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.326637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.441521 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.006 local terms energy: -160.938780 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -585.145371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.145371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505077 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -165.584 Base-Backbone interact. energy: -0.789 local terms energy: -158.280163 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.360 (S_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: 284 Temperature: 1.100000 Total energy: -580.504723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.504723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929519 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.004 local terms energy: -147.881579 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -576.987384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.987384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.529012 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.280 local terms energy: -159.892544 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -568.071323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.803001 (E_RNA) where: Base-Base interactions energy: -422.574 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.001 local terms energy: -146.228312 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.732 (S_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: 284 Temperature: 1.250000 Total energy: -564.168603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.855228 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -168.005 Base-Backbone interact. energy: 0.101 local terms energy: -149.918107 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -52.380 Dist. restrs. and SS energy: 0.687 (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: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -544.049229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.049229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.009902 (E_RNA) where: Base-Base interactions energy: -392.976 where: short stacking energy: -149.532 Base-Backbone interact. energy: -0.413 local terms energy: -151.621473 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.961 (S_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: 284 Temperature: 1.350000 Total energy: -546.420161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.420161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.929396 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.001 local terms energy: -140.924096 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.509 (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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -602.185532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.185532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.389992 (E_RNA) where: Base-Base interactions energy: -451.126 where: short stacking energy: -175.692 Base-Backbone interact. energy: -0.001 local terms energy: -151.263065 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -593.380491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.380491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.667573 (E_RNA) where: Base-Base interactions energy: -439.366 where: short stacking energy: -172.528 Base-Backbone interact. energy: -0.001 local terms energy: -155.004722 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -598.413777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.413777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.690120 (E_RNA) where: Base-Base interactions energy: -433.049 where: short stacking energy: -166.932 Base-Backbone interact. energy: -0.003 local terms energy: -165.638281 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.276 (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: 285 Temperature: 1.050000 Total energy: -582.654481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.654481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.159952 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.008 local terms energy: -160.530932 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -52.637 Dist. restrs. and SS energy: 0.505 (S_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: 285 Temperature: 1.100000 Total energy: -569.372880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.587072 (E_RNA) where: Base-Base interactions energy: -421.716 where: short stacking energy: -157.540 Base-Backbone interact. energy: -0.242 local terms energy: -148.715174 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -571.568733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.568733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.998914 (E_RNA) where: Base-Base interactions energy: -427.480 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.123 local terms energy: -144.396254 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.430 (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: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -576.107919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.107919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.365691 (E_RNA) where: Base-Base interactions energy: -417.693 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.001 local terms energy: -158.671428 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.258 (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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -562.758825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.758825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.001696 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.001 local terms energy: -149.827502 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.243 (S_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: 285 Temperature: 1.300000 Total energy: -560.660894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.660894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.103555 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.003 local terms energy: -148.962672 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -553.702379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.702379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327982 (E_RNA) where: Base-Base interactions energy: -407.736 where: short stacking energy: -160.688 Base-Backbone interact. energy: -0.002 local terms energy: -146.589715 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -608.561509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.561509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.876015 (E_RNA) where: Base-Base interactions energy: -436.039 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.000 local terms energy: -172.836126 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.315 (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: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -590.717928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.717928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.814732 (E_RNA) where: Base-Base interactions energy: -440.167 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.218 local terms energy: -151.516681 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -587.116083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.116083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506498 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.005 local terms energy: -157.449238 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.390 (S_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: 286 Temperature: 1.050000 Total energy: -581.424433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.879857 (E_RNA) where: Base-Base interactions energy: -417.963 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.000 local terms energy: -163.916322 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.455 (S_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: 286 Temperature: 1.100000 Total energy: -578.404812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.404812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829134 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.002 local terms energy: -162.832179 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -566.051175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.051175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.516448 (E_RNA) where: Base-Base interactions energy: -414.328 where: short stacking energy: -164.546 Base-Backbone interact. energy: -0.000 local terms energy: -152.187656 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -562.088094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.560991 (E_RNA) where: Base-Base interactions energy: -412.718 where: short stacking energy: -155.250 Base-Backbone interact. energy: -0.124 local terms energy: -149.718772 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.473 (S_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: 286 Temperature: 1.250000 Total energy: -550.503975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.503975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.720292 (E_RNA) where: Base-Base interactions energy: -410.186 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.240 local terms energy: -141.294703 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.441 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: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -553.860079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.860079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.782265 (E_RNA) where: Base-Base interactions energy: -400.604 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.223 local terms energy: -153.955827 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.922 (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: 286 Temperature: 1.350000 Total energy: -561.779945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.779945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.559453 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.043 local terms energy: -152.735324 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -607.356377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.356377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.620357 (E_RNA) where: Base-Base interactions energy: -440.009 where: short stacking energy: -171.411 Base-Backbone interact. energy: -0.000 local terms energy: -167.611522 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.264 (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: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -596.243542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.243542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.349354 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.239 local terms energy: -151.348336 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -587.915410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.915410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.035075 (E_RNA) where: Base-Base interactions energy: -431.307 where: short stacking energy: -167.475 Base-Backbone interact. energy: -0.026 local terms energy: -156.702579 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.120 (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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -593.749871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.749871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.108282 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -165.839 Base-Backbone interact. energy: -0.001 local terms energy: -168.069311 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.358 (S_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: 287 Temperature: 1.100000 Total energy: -581.854638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.854638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.274975 (E_RNA) where: Base-Base interactions energy: -427.178 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.001 local terms energy: -155.095544 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.420 (S_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: 287 Temperature: 1.150000 Total energy: -559.247959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.247959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.743822 (E_RNA) where: Base-Base interactions energy: -421.225 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.006 local terms energy: -138.512937 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -573.346899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.346899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.961360 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.003 local terms energy: -154.732730 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.614 (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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -550.898470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.377147 (E_RNA) where: Base-Base interactions energy: -395.792 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.001 local terms energy: -155.583489 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 0.479 (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: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -541.080453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.080453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.679732 (E_RNA) where: Base-Base interactions energy: -390.045 where: short stacking energy: -147.661 Base-Backbone interact. energy: 1.303 local terms energy: -152.938265 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.599 (S_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: -547.225043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.225043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.207970 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -161.119 Base-Backbone interact. energy: -0.313 local terms energy: -138.942738 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -47.724 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: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -599.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.963023 (E_RNA) where: Base-Base interactions energy: -435.413 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.122 local terms energy: -164.428272 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -596.859172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.859172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079906 (E_RNA) where: Base-Base interactions energy: -437.608 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.001 local terms energy: -159.470694 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.221 (S_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: 288 Temperature: 1.000000 Total energy: -590.903529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.903529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.008543 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.041 local terms energy: -160.805499 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -589.844220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.844220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.120825 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -163.835 Base-Backbone interact. energy: -0.243 local terms energy: -163.281114 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.277 (S_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: 288 Temperature: 1.100000 Total energy: -574.459215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.459215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.989988 (E_RNA) where: Base-Base interactions energy: -416.615 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.122 local terms energy: -158.635462 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -575.565244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.565244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.716719 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.001 local terms energy: -148.736808 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.151 (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: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -549.376937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.376937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.737038 (E_RNA) where: Base-Base interactions energy: -416.350 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.059 local terms energy: -133.327750 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -565.044770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.044770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.876637 (E_RNA) where: Base-Base interactions energy: -408.904 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.001 local terms energy: -156.972334 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.832 (S_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: 288 Temperature: 1.300000 Total energy: -540.197297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.197297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056076 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -153.717 Base-Backbone interact. energy: -0.007 local terms energy: -142.397670 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -535.986183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.986183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335687 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -157.873 Base-Backbone interact. energy: -0.001 local terms energy: -123.308450 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.350 (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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -598.649427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.649427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.960211 (E_RNA) where: Base-Base interactions energy: -437.958 where: short stacking energy: -173.602 Base-Backbone interact. energy: -0.001 local terms energy: -161.002091 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.311 (S_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: 289 Temperature: 0.950000 Total energy: -595.286651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.286651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574880 (E_RNA) where: Base-Base interactions energy: -435.358 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.001 local terms energy: -160.251227 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -585.229112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.229112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.467539 (E_RNA) where: Base-Base interactions energy: -430.214 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.000 local terms energy: -155.253475 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -579.836083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.836083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.951698 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.046 local terms energy: -153.910797 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.116 (S_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: -582.053582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.053582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.127761 (E_RNA) where: Base-Base interactions energy: -430.061 where: short stacking energy: -165.783 Base-Backbone interact. energy: -0.001 local terms energy: -152.066456 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.074 (S_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: 289 Temperature: 1.150000 Total energy: -553.143657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.143657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.372306 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.633 local terms energy: -138.066259 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.229 (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: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -569.267671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.267671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.885819 (E_RNA) where: Base-Base interactions energy: -429.477 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.123 local terms energy: -140.285840 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.618 (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: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -565.509106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.509106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.802392 (E_RNA) where: Base-Base interactions energy: -410.291 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.001 local terms energy: -155.509771 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.293 (S_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: 289 Temperature: 1.300000 Total energy: -529.119356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.119356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.443061 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.775 local terms energy: -129.501392 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -534.832979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.832979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.380617 (E_RNA) where: Base-Base interactions energy: -386.880 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.019 local terms energy: -148.482064 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -597.724706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.724706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.899568 (E_RNA) where: Base-Base interactions energy: -432.046 where: short stacking energy: -168.407 Base-Backbone interact. energy: -0.000 local terms energy: -165.853217 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 0.175 (S_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: 290 Temperature: 0.950000 Total energy: -598.288646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.288646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.535194 (E_RNA) where: Base-Base interactions energy: -437.748 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.001 local terms energy: -160.786723 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.247 (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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -586.831234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.831234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.450921 (E_RNA) where: Base-Base interactions energy: -420.436 where: short stacking energy: -160.696 Base-Backbone interact. energy: -0.001 local terms energy: -167.014069 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -593.035486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.640840 (E_RNA) where: Base-Base interactions energy: -436.609 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.157 local terms energy: -156.874763 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.605 (S_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: -587.754623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.754623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952836 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -163.576 Base-Backbone interact. energy: -0.027 local terms energy: -156.969088 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.198 (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: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -557.875470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.875470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.962871 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.402 local terms energy: -143.913391 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.694 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -574.683071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.683071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161605 (E_RNA) where: Base-Base interactions energy: -422.233 where: short stacking energy: -161.964 Base-Backbone interact. energy: -0.284 local terms energy: -152.644294 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.479 (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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -551.638939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.638939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.111233 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -154.271 Base-Backbone interact. energy: -0.001 local terms energy: -143.763459 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.472 (S_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: 290 Temperature: 1.300000 Total energy: -534.736757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.736757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.341558 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.004 local terms energy: -138.918047 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.605 (S_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: -526.669418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.669418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.410530 (E_RNA) where: Base-Base interactions energy: -395.991 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.001 local terms energy: -131.418049 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.741 (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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -594.876964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.876964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.123379 (E_RNA) where: Base-Base interactions energy: -431.419 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.122 local terms energy: -163.582285 where: bonds (distance) C4'-P energy: -32.315 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.246 (S_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: 291 Temperature: 0.950000 Total energy: -591.620089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.620089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.914804 (E_RNA) where: Base-Base interactions energy: -426.706 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.313 local terms energy: -164.895821 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.295 (S_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: 291 Temperature: 1.000000 Total energy: -589.408202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.408202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.706038 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.001 local terms energy: -156.907188 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -584.276716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637545 (E_RNA) where: Base-Base interactions energy: -428.666 where: short stacking energy: -167.238 Base-Backbone interact. energy: -0.006 local terms energy: -155.965928 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -48.396 Dist. restrs. and SS energy: 0.361 (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: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -576.945614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.945614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.491765 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -163.652 Base-Backbone interact. energy: -0.308 local terms energy: -156.635478 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -572.622773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.622773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.089371 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.001 local terms energy: -148.400888 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.467 (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: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -554.863215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.562441 (E_RNA) where: Base-Base interactions energy: -412.772 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.157 local terms energy: -142.633752 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.699 (S_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: 291 Temperature: 1.250000 Total energy: -543.805251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.805251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.507868 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.011 local terms energy: -136.984707 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -537.307140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.307140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.918778 (E_RNA) where: Base-Base interactions energy: -417.494 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.002 local terms energy: -120.423050 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -7.852 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.612 (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: 291 Temperature: 1.350000 Total energy: -532.293927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.293927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.702898 (E_RNA) where: Base-Base interactions energy: -407.099 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.159 local terms energy: -126.026365 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -605.405362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.405362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646544 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -171.851 Base-Backbone interact. energy: -0.020 local terms energy: -167.812563 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 0.241 (S_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: 292 Temperature: 0.950000 Total energy: -596.729912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.729912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.938018 (E_RNA) where: Base-Base interactions energy: -437.733 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.041 local terms energy: -159.164260 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.208 (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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -589.031585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.031585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.416200 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.011 local terms energy: -161.073647 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.385 (S_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: 292 Temperature: 1.050000 Total energy: -585.643861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.643861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.949150 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.001 local terms energy: -161.865062 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.305 (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: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -574.772600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.772600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.556157 (E_RNA) where: Base-Base interactions energy: -416.903 where: short stacking energy: -168.326 Base-Backbone interact. energy: 0.132 local terms energy: -158.784986 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.784 (S_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: -572.129253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.129253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.884946 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.314 local terms energy: -156.461071 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.756 (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: 292 Temperature: 1.200000 Total energy: -565.299117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.909733 (E_RNA) where: Base-Base interactions energy: -416.929 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.001 local terms energy: -148.979361 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.611 (S_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: 292 Temperature: 1.250000 Total energy: -544.743215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.051345 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.606 local terms energy: -142.645576 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -549.721891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.721891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.203274 (E_RNA) where: Base-Base interactions energy: -409.963 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.001 local terms energy: -140.239750 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.481 (S_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: -530.006662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.006662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.689831 (E_RNA) where: Base-Base interactions energy: -400.886 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.021 local terms energy: -130.289412 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -593.804158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.804158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.183454 (E_RNA) where: Base-Base interactions energy: -430.910 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.005 local terms energy: -163.269275 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.379 (S_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: 293 Temperature: 0.950000 Total energy: -591.413542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.413542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.806042 (E_RNA) where: Base-Base interactions energy: -434.687 where: short stacking energy: -171.161 Base-Backbone interact. energy: -0.009 local terms energy: -157.110727 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.392 (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: 293 Temperature: 1.000000 Total energy: -583.794199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.794199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.175697 (E_RNA) where: Base-Base interactions energy: -425.949 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.010 local terms energy: -158.216755 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -599.288711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.288711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.551785 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -169.685 Base-Backbone interact. energy: -0.361 local terms energy: -167.582429 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -583.246284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.246284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647616 (E_RNA) where: Base-Base interactions energy: -420.534 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.122 local terms energy: -162.991613 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -566.716508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.716508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.979953 (E_RNA) where: Base-Base interactions energy: -418.516 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.042 local terms energy: -148.421791 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.263 (S_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: 293 Temperature: 1.200000 Total energy: -560.153715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.153715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.988175 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.290 local terms energy: -141.091024 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -551.146371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.146371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.530080 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.001 local terms energy: -141.390724 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -27.358 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.384 (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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -547.875411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.875411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.914483 (E_RNA) where: Base-Base interactions energy: -408.488 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.015 local terms energy: -140.411340 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 1.039 (S_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: -532.131448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.131448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.433082 (E_RNA) where: Base-Base interactions energy: -402.244 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.010 local terms energy: -130.522781 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -603.864611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.864611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.299071 (E_RNA) where: Base-Base interactions energy: -434.850 where: short stacking energy: -170.227 Base-Backbone interact. energy: -0.246 local terms energy: -169.202539 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.434 (S_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: 294 Temperature: 0.950000 Total energy: -600.623862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.623862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.704354 (E_RNA) where: Base-Base interactions energy: -437.409 where: short stacking energy: -170.472 Base-Backbone interact. energy: -0.001 local terms energy: -163.293664 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -588.405255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584291 (E_RNA) where: Base-Base interactions energy: -429.847 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.001 local terms energy: -159.998879 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -584.150222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608855 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.569 local terms energy: -161.490687 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.459 (S_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: 294 Temperature: 1.100000 Total energy: -579.448154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.448154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.844661 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -159.671406 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -575.442024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.442024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.602028 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.011 local terms energy: -159.309712 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.160 (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: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -580.350982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.350982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.715631 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.004 local terms energy: -158.022651 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.365 (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: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -560.635384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.635384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.083580 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.584 local terms energy: -146.630882 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.448 (S_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: 294 Temperature: 1.300000 Total energy: -536.158908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.158908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516405 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.592 local terms energy: -132.546942 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.357 (S_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: -551.351223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.351223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.906008 (E_RNA) where: Base-Base interactions energy: -414.850 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.573 local terms energy: -136.756958 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -595.375047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.375047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.518577 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.028 local terms energy: -163.331079 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -600.886902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.886902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.382387 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.000 local terms energy: -167.110354 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -29.394 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -590.082726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.261733 (E_RNA) where: Base-Base interactions energy: -433.715 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.576 local terms energy: -155.970592 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.179 (S_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: 295 Temperature: 1.050000 Total energy: -582.091198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.091198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.289517 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -162.543 Base-Backbone interact. energy: 0.478 local terms energy: -159.237743 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.198 (S_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: -581.581669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.873954 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -160.685 Base-Backbone interact. energy: -0.057 local terms energy: -163.298728 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.292 (S_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: 295 Temperature: 1.150000 Total energy: -567.644456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.644456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860082 (E_RNA) where: Base-Base interactions energy: -418.801 where: short stacking energy: -156.689 Base-Backbone interact. energy: 1.618 local terms energy: -150.677496 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -576.697726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.945828 (E_RNA) where: Base-Base interactions energy: -427.739 where: short stacking energy: -167.965 Base-Backbone interact. energy: -0.001 local terms energy: -149.206259 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.248 (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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -544.634635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.863592 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.029 local terms energy: -134.178380 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.229 (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: 295 Temperature: 1.300000 Total energy: -561.068187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.559676 (E_RNA) where: Base-Base interactions energy: -412.353 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.001 local terms energy: -149.205915 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.491 (S_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: -537.673232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.673232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.962567 (E_RNA) where: Base-Base interactions energy: -398.003 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.006 local terms energy: -141.745653 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -45.707 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -597.928175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.928175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.052843 (E_RNA) where: Base-Base interactions energy: -435.326 where: short stacking energy: -168.430 Base-Backbone interact. energy: -0.001 local terms energy: -162.812373 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -590.863928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.863928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.226230 (E_RNA) where: Base-Base interactions energy: -427.997 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.244 local terms energy: -162.985230 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.362 (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: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -578.601240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.601240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679931 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.002 local terms energy: -153.642629 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.079 (S_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: 296 Temperature: 1.050000 Total energy: -584.609666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.609666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.666181 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -164.738 Base-Backbone interact. energy: 0.110 local terms energy: -157.602189 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.057 (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: 6 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -563.178010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.178010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358778 (E_RNA) where: Base-Base interactions energy: -415.299 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.304 local terms energy: -147.755550 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.181 (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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -566.656112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.656112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856814 (E_RNA) where: Base-Base interactions energy: -418.755 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.046 local terms energy: -148.055917 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.201 (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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -559.384807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.384807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.621900 (E_RNA) where: Base-Base interactions energy: -405.751 where: short stacking energy: -159.279 Base-Backbone interact. energy: -0.000 local terms energy: -153.871146 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.237 (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: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -535.302666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.302666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.465262 (E_RNA) where: Base-Base interactions energy: -391.537 where: short stacking energy: -148.809 Base-Backbone interact. energy: -1.311 local terms energy: -142.617518 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.269 Dist. restrs. and SS energy: 0.163 (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: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -545.488171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.488171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.713783 (E_RNA) where: Base-Base interactions energy: -410.923 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.001 local terms energy: -134.790260 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.226 (S_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: 296 Temperature: 1.350000 Total energy: -537.651799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.651799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.118847 (E_RNA) where: Base-Base interactions energy: -400.894 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.994 local terms energy: -136.231222 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.467 (S_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: 297 Temperature: 0.900000 Total energy: -599.127284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.127284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.468934 (E_RNA) where: Base-Base interactions energy: -444.857 where: short stacking energy: -171.653 Base-Backbone interact. energy: -0.289 local terms energy: -154.360000 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -583.031291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.031291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.496260 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.591 local terms energy: -159.726460 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.465 (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: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -583.665536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.665536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.919527 (E_RNA) where: Base-Base interactions energy: -429.911 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.016 local terms energy: -153.992646 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -51.709 Dist. restrs. and SS energy: 0.254 (S_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: 297 Temperature: 1.050000 Total energy: -572.130790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.130790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.437584 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -167.705 Base-Backbone interact. energy: -0.006 local terms energy: -150.412160 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.307 (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: 4 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -575.354965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.354965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.926411 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.002 local terms energy: -154.045458 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.571 (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: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -570.875468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.875468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483157 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.002 local terms energy: -151.168016 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -554.695216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.695216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045675 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.288 local terms energy: -144.101992 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.350 (S_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: 297 Temperature: 1.250000 Total energy: -547.969376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.969376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.729268 (E_RNA) where: Base-Base interactions energy: -412.179 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.408 local terms energy: -136.860411 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -533.728312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.728312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.846322 (E_RNA) where: Base-Base interactions energy: -410.312 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.116 local terms energy: -124.418293 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 1.118 (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: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -540.982490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.982490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.380682 (E_RNA) where: Base-Base interactions energy: -403.185 where: short stacking energy: -161.375 Base-Backbone interact. energy: -0.002 local terms energy: -138.193789 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -601.622074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.622074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.794793 (E_RNA) where: Base-Base interactions energy: -444.394 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.001 local terms energy: -157.399946 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -593.176894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.176894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.344843 (E_RNA) where: Base-Base interactions energy: -429.232 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.001 local terms energy: -164.971061 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -583.905269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.905269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.059736 (E_RNA) where: Base-Base interactions energy: -433.721 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.001 local terms energy: -150.337397 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.154 (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: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -566.569549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427112 (E_RNA) where: Base-Base interactions energy: -414.029 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.056 local terms energy: -153.341694 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -49.511 Dist. restrs. and SS energy: 0.858 (S_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: 298 Temperature: 1.100000 Total energy: -581.912140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.912140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.189843 (E_RNA) where: Base-Base interactions energy: -429.700 where: short stacking energy: -168.303 Base-Backbone interact. energy: -0.000 local terms energy: -152.489091 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.278 (S_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: 298 Temperature: 1.150000 Total energy: -575.811746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.811746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942048 (E_RNA) where: Base-Base interactions energy: -425.481 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.122 local terms energy: -150.527654 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -554.154117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.154117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.419355 (E_RNA) where: Base-Base interactions energy: -404.172 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.290 local terms energy: -151.245005 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -563.146694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.489443 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -161.942 Base-Backbone interact. energy: -0.122 local terms energy: -144.356756 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -532.047730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.047730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.871064 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.369 local terms energy: -130.042943 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.823 (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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -536.853984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.853984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.385311 (E_RNA) where: Base-Base interactions energy: -402.885 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.004 local terms energy: -134.496974 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -44.639 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -601.401172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.401172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.201994 (E_RNA) where: Base-Base interactions energy: -435.968 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.000 local terms energy: -167.198572 where: bonds (distance) C4'-P energy: -34.789 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -591.942406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.942406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.006308 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.137 local terms energy: -157.674330 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -592.487030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.487030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.884034 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -165.117 Base-Backbone interact. energy: -0.001 local terms energy: -160.884391 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -586.157640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.157640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.670368 (E_RNA) where: Base-Base interactions energy: -428.880 where: short stacking energy: -165.216 Base-Backbone interact. energy: -0.001 local terms energy: -157.789199 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.513 (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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -573.788345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.788345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.107821 (E_RNA) where: Base-Base interactions energy: -420.962 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.402 local terms energy: -152.743544 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.319 (S_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: 299 Temperature: 1.150000 Total energy: -577.183040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.183040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.717010 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.009 local terms energy: -157.729880 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -560.412011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.412011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.782829 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.000 local terms energy: -146.570256 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -558.096564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.736408 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -155.169 Base-Backbone interact. energy: -0.239 local terms energy: -150.821333 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -530.011531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.011531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.261367 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.003 local terms energy: -128.658332 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.250 (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: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -535.573699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.573699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.961528 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.204 local terms energy: -136.184156 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -44.622 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -604.044264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.044264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.314437 (E_RNA) where: Base-Base interactions energy: -441.349 where: short stacking energy: -167.675 Base-Backbone interact. energy: -0.001 local terms energy: -162.964571 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.270 (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: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -587.594260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.594260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.817204 (E_RNA) where: Base-Base interactions energy: -435.462 where: short stacking energy: -169.076 Base-Backbone interact. energy: -0.315 local terms energy: -152.040005 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.223 (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: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -595.331159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.572947 (E_RNA) where: Base-Base interactions energy: -438.819 where: short stacking energy: -169.093 Base-Backbone interact. energy: -0.003 local terms energy: -156.989230 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -590.169255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.336902 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -168.629 Base-Backbone interact. energy: -0.577 local terms energy: -160.880329 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.168 (S_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: 300 Temperature: 1.100000 Total energy: -562.148471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.574414 (E_RNA) where: Base-Base interactions energy: -414.490 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.037 local terms energy: -148.046863 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.426 (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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -566.894357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.894357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.309155 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.156 local terms energy: -156.555591 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -557.320860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.646869 (E_RNA) where: Base-Base interactions energy: -405.362 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.001 local terms energy: -152.284428 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.326 (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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -545.277275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.277275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.038750 (E_RNA) where: Base-Base interactions energy: -397.889 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.001 local terms energy: -149.156343 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -47.134 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -529.860007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.860007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.646279 (E_RNA) where: Base-Base interactions energy: -386.236 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.157 local terms energy: -144.253290 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.786 (S_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: 300 Temperature: 1.350000 Total energy: -541.695712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.695712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.291212 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -149.141 Base-Backbone interact. energy: -0.661 local terms energy: -141.524250 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.596 (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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -589.287251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.287251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.675074 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -170.058 Base-Backbone interact. energy: -0.378 local terms energy: -160.107864 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -599.705976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.705976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.897234 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -169.342 Base-Backbone interact. energy: -0.002 local terms energy: -161.220822 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -580.706542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.706542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.857742 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.036 local terms energy: -161.016399 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.699 Dist. restrs. and SS energy: 0.151 (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: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -589.511889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.511889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.991866 (E_RNA) where: Base-Base interactions energy: -430.787 where: short stacking energy: -168.529 Base-Backbone interact. energy: -0.003 local terms energy: -159.201795 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.480 (S_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: 301 Temperature: 1.100000 Total energy: -582.924913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.021119 (E_RNA) where: Base-Base interactions energy: -429.137 where: short stacking energy: -167.891 Base-Backbone interact. energy: -0.046 local terms energy: -153.838526 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.096 (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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -573.967072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.967072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.371117 (E_RNA) where: Base-Base interactions energy: -423.071 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.004 local terms energy: -151.296663 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.404 (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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -569.947961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.947961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.187439 (E_RNA) where: Base-Base interactions energy: -414.659 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.001 local terms energy: -155.527611 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.239 (S_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: 301 Temperature: 1.250000 Total energy: -554.477174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.477174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.228419 (E_RNA) where: Base-Base interactions energy: -407.063 where: short stacking energy: -154.051 Base-Backbone interact. energy: -0.005 local terms energy: -148.923576 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -531.551757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.551757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.337547 (E_RNA) where: Base-Base interactions energy: -390.296 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.005 local terms energy: -142.036577 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.786 (S_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: 301 Temperature: 1.350000 Total energy: -528.050252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.050252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.042321 (E_RNA) where: Base-Base interactions energy: -389.574 where: short stacking energy: -150.749 Base-Backbone interact. energy: -0.008 local terms energy: -139.460845 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -605.393026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.393026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.674598 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -170.872 Base-Backbone interact. energy: -0.575 local terms energy: -164.155666 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -589.258477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.258477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.001057 (E_RNA) where: Base-Base interactions energy: -433.584 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.293 local terms energy: -158.878167 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.754 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -597.487776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.487776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.548493 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -168.863 Base-Backbone interact. energy: -0.157 local terms energy: -160.899121 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.061 (S_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: 302 Temperature: 1.050000 Total energy: -575.563994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.563994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.840620 (E_RNA) where: Base-Base interactions energy: -431.577 where: short stacking energy: -168.124 Base-Backbone interact. energy: 0.232 local terms energy: -144.495756 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.277 (S_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: 302 Temperature: 1.100000 Total energy: -578.007371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.494717 (E_RNA) where: Base-Base interactions energy: -424.312 where: short stacking energy: -166.945 Base-Backbone interact. energy: -0.005 local terms energy: -154.177559 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -564.297683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.297683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022331 (E_RNA) where: Base-Base interactions energy: -409.378 where: short stacking energy: -157.522 Base-Backbone interact. energy: 0.187 local terms energy: -155.830460 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -566.124427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.124427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.677913 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.004 local terms energy: -154.355172 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -560.815972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.815972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223437 (E_RNA) where: Base-Base interactions energy: -417.932 where: short stacking energy: -159.268 Base-Backbone interact. energy: -0.281 local terms energy: -143.010938 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.407 (S_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: 302 Temperature: 1.300000 Total energy: -566.849833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.849833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.499198 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.003 local terms energy: -153.100066 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: 0.649 (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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -530.150916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.150916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.636728 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -148.133 Base-Backbone interact. energy: -0.003 local terms energy: -137.763376 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -596.966721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.966721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.359828 (E_RNA) where: Base-Base interactions energy: -430.004 where: short stacking energy: -166.174 Base-Backbone interact. energy: -0.471 local terms energy: -166.883967 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -609.190949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.190949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.568305 (E_RNA) where: Base-Base interactions energy: -442.613 where: short stacking energy: -171.727 Base-Backbone interact. energy: -0.042 local terms energy: -166.913297 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -590.663434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.663434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935211 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -165.127 Base-Backbone interact. energy: -0.280 local terms energy: -155.289597 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -50.277 Dist. restrs. and SS energy: 0.272 (S_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: 303 Temperature: 1.050000 Total energy: -583.198398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.471986 (E_RNA) where: Base-Base interactions energy: -435.603 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.003 local terms energy: -147.865632 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.274 (S_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: 303 Temperature: 1.100000 Total energy: -565.281705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.281705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.530404 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -160.758 Base-Backbone interact. energy: -0.002 local terms energy: -139.932839 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -570.574859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.574859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.179389 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.335 local terms energy: -156.413437 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -561.321043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.321043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990516 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.165 local terms energy: -145.264464 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -558.313857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.885894 (E_RNA) where: Base-Base interactions energy: -414.686 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.020 local terms energy: -144.179608 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.572 (S_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: 303 Temperature: 1.300000 Total energy: -558.401949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.401949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.693198 (E_RNA) where: Base-Base interactions energy: -413.991 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.004 local terms energy: -144.698987 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.291 (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: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -520.745348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.745348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.744544 (E_RNA) where: Base-Base interactions energy: -387.559 where: short stacking energy: -149.890 Base-Backbone interact. energy: 1.391 local terms energy: -135.576016 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -45.791 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: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -600.476085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.476085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.245434 (E_RNA) where: Base-Base interactions energy: -437.054 where: short stacking energy: -171.186 Base-Backbone interact. energy: -0.001 local terms energy: -164.190234 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.769 (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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -583.599242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.599242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.713705 (E_RNA) where: Base-Base interactions energy: -431.615 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.003 local terms energy: -152.095958 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.114 (S_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: 304 Temperature: 1.000000 Total energy: -590.212150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.212150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.007343 (E_RNA) where: Base-Base interactions energy: -425.465 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.173 local terms energy: -165.369453 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -36.107 flat angles P-C4'-P energy: -27.077 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -578.955268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402644 (E_RNA) where: Base-Base interactions energy: -422.577 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.045 local terms energy: -156.780135 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.447 (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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -583.090610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.090610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.335501 (E_RNA) where: Base-Base interactions energy: -420.895 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.239 local terms energy: -162.200867 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.245 (S_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: 304 Temperature: 1.150000 Total energy: -564.865656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.865656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001377 (E_RNA) where: Base-Base interactions energy: -411.343 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.007 local terms energy: -153.651582 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -561.062579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.062579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.264619 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.006 local terms energy: -140.449820 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -557.684237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.684237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.597120 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.019 local terms energy: -145.809666 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.913 (S_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: 304 Temperature: 1.300000 Total energy: -554.057584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.317662 (E_RNA) where: Base-Base interactions energy: -407.658 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.003 local terms energy: -146.656558 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.260 (S_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: 304 Temperature: 1.350000 Total energy: -542.218668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.218668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.638716 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.006 local terms energy: -135.499770 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -605.348447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.348447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.602886 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.588 local terms energy: -169.103469 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.254 (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: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -597.566023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.566023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.051909 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.000 local terms energy: -163.204915 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -603.853199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.853199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.251473 (E_RNA) where: Base-Base interactions energy: -433.611 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.291 local terms energy: -170.488965 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -581.303197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.303197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.495954 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.043 local terms energy: -152.572249 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.193 (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: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -574.745644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.048275 (E_RNA) where: Base-Base interactions energy: -429.613 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.020 local terms energy: -145.415654 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.303 (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: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -564.018957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.018957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.290908 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.239 local terms energy: -154.110561 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -561.856558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.856558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.443601 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -162.125 Base-Backbone interact. energy: 1.944 local terms energy: -150.698068 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -559.500197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.500197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.040704 (E_RNA) where: Base-Base interactions energy: -416.976 where: short stacking energy: -159.625 Base-Backbone interact. energy: -0.041 local terms energy: -143.023938 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.541 (S_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: 305 Temperature: 1.300000 Total energy: -554.363115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.363115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.915340 (E_RNA) where: Base-Base interactions energy: -413.450 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.001 local terms energy: -141.464450 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.552 (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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -541.121334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.121334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.207135 (E_RNA) where: Base-Base interactions energy: -406.388 where: short stacking energy: -152.133 Base-Backbone interact. energy: -0.004 local terms energy: -136.471274 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -607.956711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.956711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.418728 (E_RNA) where: Base-Base interactions energy: -436.319 where: short stacking energy: -170.617 Base-Backbone interact. energy: -0.290 local terms energy: -171.809740 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.462 (S_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: 306 Temperature: 0.950000 Total energy: -598.584340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.614505 (E_RNA) where: Base-Base interactions energy: -437.616 where: short stacking energy: -167.873 Base-Backbone interact. energy: -0.173 local terms energy: -160.826016 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -581.024999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.024999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166552 (E_RNA) where: Base-Base interactions energy: -416.395 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.165 local terms energy: -164.606415 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.142 (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: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -582.192513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.192513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.654378 (E_RNA) where: Base-Base interactions energy: -430.580 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.002 local terms energy: -152.072446 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.462 (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: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -568.927540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.927540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.189803 (E_RNA) where: Base-Base interactions energy: -414.851 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.295 local terms energy: -154.459313 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -48.686 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -576.060388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342126 (E_RNA) where: Base-Base interactions energy: -424.812 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.000 local terms energy: -151.529461 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.282 (S_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: 306 Temperature: 1.200000 Total energy: -562.731417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.731417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.372723 (E_RNA) where: Base-Base interactions energy: -407.686 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.805 local terms energy: -154.881655 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.641 (S_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: 306 Temperature: 1.250000 Total energy: -556.118458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.118458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.304536 (E_RNA) where: Base-Base interactions energy: -414.567 where: short stacking energy: -155.940 Base-Backbone interact. energy: -0.050 local terms energy: -141.687222 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -535.009704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.009704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447957 (E_RNA) where: Base-Base interactions energy: -399.610 where: short stacking energy: -152.168 Base-Backbone interact. energy: -0.001 local terms energy: -136.567818 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -539.902279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.902279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841194 (E_RNA) where: Base-Base interactions energy: -403.040 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.609 local terms energy: -137.576712 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -604.681376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.681376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.895904 (E_RNA) where: Base-Base interactions energy: -433.689 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.002 local terms energy: -171.205591 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. 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: -599.804189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.804189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.162879 (E_RNA) where: Base-Base interactions energy: -433.170 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.041 local terms energy: -166.951310 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.359 (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: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -587.509375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.509375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.969219 (E_RNA) where: Base-Base interactions energy: -427.395 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.002 local terms energy: -160.572820 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.460 (S_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: -582.180955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382192 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -162.673 Base-Backbone interact. energy: -0.002 local terms energy: -151.902867 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -586.316032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.316032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.399766 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.012 local terms energy: -166.429982 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.084 (S_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: 307 Temperature: 1.150000 Total energy: -566.698451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.698451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.825635 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.002 local terms energy: -143.458942 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.127 (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: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -563.422359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.422359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557085 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.214 local terms energy: -145.417988 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.135 (S_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: 307 Temperature: 1.250000 Total energy: -564.491049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.491049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.973327 (E_RNA) where: Base-Base interactions energy: -412.220 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.414 local terms energy: -152.339426 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.482 (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: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -545.331521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.331521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.774065 (E_RNA) where: Base-Base interactions energy: -393.660 where: short stacking energy: -147.757 Base-Backbone interact. energy: -0.001 local terms energy: -152.113475 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.443 (S_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: 307 Temperature: 1.350000 Total energy: -514.981648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.981648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.024466 (E_RNA) where: Base-Base interactions energy: -386.459 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.001 local terms energy: -130.564626 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -42.575 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -611.554155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.554155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.638507 (E_RNA) where: Base-Base interactions energy: -442.864 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.001 local terms energy: -168.774227 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.084 (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: 308 Temperature: 0.950000 Total energy: -591.221253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.221253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.239564 (E_RNA) where: Base-Base interactions energy: -433.066 where: short stacking energy: -161.623 Base-Backbone interact. energy: -0.002 local terms energy: -158.171151 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.018 (S_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: 308 Temperature: 1.000000 Total energy: -593.018670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.018670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.259470 (E_RNA) where: Base-Base interactions energy: -430.119 where: short stacking energy: -166.922 Base-Backbone interact. energy: -0.240 local terms energy: -162.978136 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -578.682053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.682053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.847427 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.042 local terms energy: -157.392477 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.165 (S_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: 308 Temperature: 1.100000 Total energy: -578.386017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.386017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.628711 (E_RNA) where: Base-Base interactions energy: -423.951 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.001 local terms energy: -154.677064 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: 0.243 (S_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: 308 Temperature: 1.150000 Total energy: -566.588222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.847381 (E_RNA) where: Base-Base interactions energy: -421.986 where: short stacking energy: -164.100 Base-Backbone interact. energy: -0.046 local terms energy: -144.814668 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.259 (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: 308 Temperature: 1.200000 Total energy: -567.973617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.973617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.299774 (E_RNA) where: Base-Base interactions energy: -425.712 where: short stacking energy: -168.570 Base-Backbone interact. energy: -0.001 local terms energy: -142.587383 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.326 (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: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -558.511699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.511699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673521 (E_RNA) where: Base-Base interactions energy: -418.235 where: short stacking energy: -161.788 Base-Backbone interact. energy: -0.001 local terms energy: -141.437861 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 1.162 (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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -547.591038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.591038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.031010 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.413 local terms energy: -138.511548 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.440 (S_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: 308 Temperature: 1.350000 Total energy: -541.220928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.220928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591128 (E_RNA) where: Base-Base interactions energy: -399.581 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.002 local terms energy: -142.425896 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -611.960731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.960731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.229967 (E_RNA) where: Base-Base interactions energy: -446.752 where: short stacking energy: -174.251 Base-Backbone interact. energy: -0.123 local terms energy: -165.354694 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. 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: -596.603626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.603626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.928941 (E_RNA) where: Base-Base interactions energy: -435.888 where: short stacking energy: -169.119 Base-Backbone interact. energy: -0.004 local terms energy: -161.037313 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.325 (S_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: 309 Temperature: 1.000000 Total energy: -579.523083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.523083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.670180 (E_RNA) where: Base-Base interactions energy: -426.715 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.123 local terms energy: -152.928711 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -588.860800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.860800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.074471 (E_RNA) where: Base-Base interactions energy: -432.304 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.001 local terms energy: -157.344601 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -583.755450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.755450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.094548 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -164.083 Base-Backbone interact. energy: -0.570 local terms energy: -151.945797 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.339 (S_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: 309 Temperature: 1.150000 Total energy: -567.254361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.254361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873962 (E_RNA) where: Base-Base interactions energy: -431.294 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.004 local terms energy: -136.576530 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.620 (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: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -567.309601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.309601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762642 (E_RNA) where: Base-Base interactions energy: -416.905 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.001 local terms energy: -150.857282 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.453 (S_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: 309 Temperature: 1.250000 Total energy: -555.540425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.540425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901719 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.000 local terms energy: -140.169420 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.361 (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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -543.843688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.843688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.534845 (E_RNA) where: Base-Base interactions energy: -410.384 where: short stacking energy: -148.479 Base-Backbone interact. energy: -0.239 local terms energy: -133.911874 where: bonds (distance) C4'-P energy: -10.466 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.691 (S_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: 309 Temperature: 1.350000 Total energy: -542.197141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.197141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.324847 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.213 local terms energy: -139.125170 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.449 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: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -604.073108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.073108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.217318 (E_RNA) where: Base-Base interactions energy: -436.277 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.001 local terms energy: -167.939457 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. 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: -597.554709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.554709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.664985 (E_RNA) where: Base-Base interactions energy: -440.847 where: short stacking energy: -172.487 Base-Backbone interact. energy: -0.631 local terms energy: -156.409265 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -597.002621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.002621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.129713 (E_RNA) where: Base-Base interactions energy: -435.044 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.001 local terms energy: -162.084363 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.127 (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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -585.568594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.568594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.219798 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.001 local terms energy: -165.089901 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -572.420695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.420695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.594520 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.003 local terms energy: -151.441775 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -571.295564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.295564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.566311 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.002 local terms energy: -159.104681 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.271 (S_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: -563.979511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.979511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.236881 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.001 local terms energy: -143.837390 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.257 (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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -559.943033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.943033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.151441 (E_RNA) where: Base-Base interactions energy: -413.098 where: short stacking energy: -153.770 Base-Backbone interact. energy: -0.608 local terms energy: -146.445311 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -548.071431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.071431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.447205 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.001 local terms energy: -145.852773 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.376 (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: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -539.264221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.264221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.080210 (E_RNA) where: Base-Base interactions energy: -405.312 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.005 local terms energy: -134.763160 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -602.800278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.800278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.999336 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.239 local terms energy: -163.009654 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. 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: -592.434243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.570150 (E_RNA) where: Base-Base interactions energy: -432.674 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.001 local terms energy: -160.104518 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -607.580279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.580279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.775612 (E_RNA) where: Base-Base interactions energy: -438.454 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.004 local terms energy: -169.317270 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -51.613 Dist. restrs. and SS energy: 0.195 (S_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: 311 Temperature: 1.050000 Total energy: -581.859620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.859620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.015436 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -166.437 Base-Backbone interact. energy: -0.001 local terms energy: -150.369695 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.156 (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: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -577.665673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.665673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010010 (E_RNA) where: Base-Base interactions energy: -418.699 where: short stacking energy: -165.466 Base-Backbone interact. energy: -0.005 local terms energy: -159.306026 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.344 (S_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: 311 Temperature: 1.150000 Total energy: -570.507788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.507788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182554 (E_RNA) where: Base-Base interactions energy: -422.742 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.041 local terms energy: -148.399814 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.675 (S_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: 311 Temperature: 1.200000 Total energy: -559.183141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589328 (E_RNA) where: Base-Base interactions energy: -417.802 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.045 local terms energy: -141.742536 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.406 (S_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: 311 Temperature: 1.250000 Total energy: -565.051574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.051574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.954194 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -161.627 Base-Backbone interact. energy: -0.001 local terms energy: -151.496121 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -50.188 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: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -542.527237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.527237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.946851 (E_RNA) where: Base-Base interactions energy: -415.812 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.146 local terms energy: -126.988503 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.420 (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: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -525.703448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.703448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.332648 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.242 local terms energy: -118.575679 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.629 (S_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: 312 Temperature: 0.900000 Total energy: -599.793022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.793022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.035202 (E_RNA) where: Base-Base interactions energy: -431.228 where: short stacking energy: -171.407 Base-Backbone interact. energy: -0.012 local terms energy: -168.795059 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -596.958365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.958365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.466527 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.628 local terms energy: -170.813213 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -51.510 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -591.636262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.636262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.784177 (E_RNA) where: Base-Base interactions energy: -432.976 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.290 local terms energy: -158.518841 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.148 (S_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: 312 Temperature: 1.050000 Total energy: -579.356940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.356940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.477757 (E_RNA) where: Base-Base interactions energy: -421.412 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.034 local terms energy: -158.032236 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.121 (S_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: 312 Temperature: 1.100000 Total energy: -583.308640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.308640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.332485 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.002 local terms energy: -154.274085 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.024 (S_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: 312 Temperature: 1.150000 Total energy: -566.834993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250108 (E_RNA) where: Base-Base interactions energy: -415.178 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.000 local terms energy: -152.071959 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.415 (S_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: 312 Temperature: 1.200000 Total energy: -564.112573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.112573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.266517 (E_RNA) where: Base-Base interactions energy: -420.402 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.001 local terms energy: -143.863561 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -561.363003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959017 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.002 local terms energy: -143.063861 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.596 (S_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: 312 Temperature: 1.300000 Total energy: -546.576680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.576680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068892 (E_RNA) where: Base-Base interactions energy: -410.851 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.126 local terms energy: -136.092527 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.492 (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: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -547.672076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.672076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.972982 (E_RNA) where: Base-Base interactions energy: -401.511 where: short stacking energy: -148.242 Base-Backbone interact. energy: -0.281 local terms energy: -146.181677 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.301 (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: 313 Temperature: 0.900000 Total energy: -601.582514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.582514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.743033 (E_RNA) where: Base-Base interactions energy: -440.892 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.009 local terms energy: -160.920466 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -593.021962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.021962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.190174 (E_RNA) where: Base-Base interactions energy: -435.739 where: short stacking energy: -168.733 Base-Backbone interact. energy: -0.041 local terms energy: -157.410595 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.168 (S_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: 313 Temperature: 1.000000 Total energy: -589.737668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.737668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.878307 (E_RNA) where: Base-Base interactions energy: -427.406 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.003 local terms energy: -162.468784 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.141 (S_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: 313 Temperature: 1.050000 Total energy: -588.014517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.014517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.038421 (E_RNA) where: Base-Base interactions energy: -425.496 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.001 local terms energy: -162.541595 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -52.808 Dist. restrs. and SS energy: 0.024 (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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -577.935535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.935535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200100 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.156 local terms energy: -145.042705 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -566.515115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.815380 (E_RNA) where: Base-Base interactions energy: -421.314 where: short stacking energy: -166.774 Base-Backbone interact. energy: -0.007 local terms energy: -145.494670 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.300 (S_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: 313 Temperature: 1.200000 Total energy: -573.761445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.761445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032037 (E_RNA) where: Base-Base interactions energy: -420.297 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.002 local terms energy: -154.371024 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -564.005621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.005621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.195944 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.002 local terms energy: -145.134326 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -544.856816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.856816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.140748 (E_RNA) where: Base-Base interactions energy: -412.082 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.042 local terms energy: -133.016750 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.284 (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: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -547.022551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.022551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.290073 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.241 local terms energy: -144.767258 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.268 (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: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -606.806499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.806499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.915960 (E_RNA) where: Base-Base interactions energy: -444.476 where: short stacking energy: -169.802 Base-Backbone interact. energy: -0.001 local terms energy: -163.356529 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -598.645356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.645356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.771633 (E_RNA) where: Base-Base interactions energy: -439.589 where: short stacking energy: -164.903 Base-Backbone interact. energy: -0.042 local terms energy: -160.619475 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -584.514738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.514738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945732 (E_RNA) where: Base-Base interactions energy: -427.255 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.009 local terms energy: -157.681856 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.431 (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: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -581.629270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.629270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.082855 (E_RNA) where: Base-Base interactions energy: -428.805 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.240 local terms energy: -153.038215 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.454 (S_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: -580.268002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.268002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.364354 (E_RNA) where: Base-Base interactions energy: -423.868 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.001 local terms energy: -156.495247 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.096 (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: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -556.307943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.307943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673875 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.008 local terms energy: -138.608481 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.366 (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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -569.079361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.079361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255677 (E_RNA) where: Base-Base interactions energy: -421.594 where: short stacking energy: -164.149 Base-Backbone interact. energy: 0.509 local terms energy: -150.138515 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -560.117926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.117926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.737911 (E_RNA) where: Base-Base interactions energy: -411.615 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.001 local terms energy: -151.796184 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.674 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -548.655159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.655159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.166055 (E_RNA) where: Base-Base interactions energy: -405.765 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.002 local terms energy: -143.399592 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.511 (S_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: 314 Temperature: 1.350000 Total energy: -554.269896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.269896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.701893 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.001 local terms energy: -145.786176 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.432 (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: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -599.643007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.643007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.871473 (E_RNA) where: Base-Base interactions energy: -442.279 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.001 local terms energy: -157.590912 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.228 (S_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: 315 Temperature: 0.950000 Total energy: -593.210770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.210770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340574 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -174.909 Base-Backbone interact. energy: -0.000 local terms energy: -152.392607 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -596.060384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.060384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.233830 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -169.460 Base-Backbone interact. energy: -0.042 local terms energy: -162.382444 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -579.600393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.935812 (E_RNA) where: Base-Base interactions energy: -422.004 where: short stacking energy: -166.415 Base-Backbone interact. energy: -0.008 local terms energy: -157.924346 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.335 (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: 315 Temperature: 1.100000 Total energy: -578.016217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.016217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.491803 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.001 local terms energy: -157.255633 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -49.931 Dist. restrs. and SS energy: 0.476 (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: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -565.130076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.130076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.550768 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -160.559 Base-Backbone interact. energy: 0.015 local terms energy: -148.939420 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 0.421 (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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -556.227625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.613800 (E_RNA) where: Base-Base interactions energy: -418.120 where: short stacking energy: -164.008 Base-Backbone interact. energy: -0.077 local terms energy: -140.088138 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -563.236087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.236087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.571679 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.001 local terms energy: -146.265688 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.336 (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: 315 Temperature: 1.300000 Total energy: -547.705705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.705705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.138315 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.001 local terms energy: -126.889405 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -546.179154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.179154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.654599 (E_RNA) where: Base-Base interactions energy: -402.979 where: short stacking energy: -160.010 Base-Backbone interact. energy: -0.006 local terms energy: -143.669566 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.475 (S_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: 316 Temperature: 0.900000 Total energy: -599.255927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.255927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.698647 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -169.373 Base-Backbone interact. energy: -0.006 local terms energy: -166.954873 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -32.139 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.443 (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: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -595.618707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.618707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030090 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -170.577 Base-Backbone interact. energy: -0.002 local terms energy: -156.090571 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -582.359859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.359859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.664615 (E_RNA) where: Base-Base interactions energy: -423.836 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.639 local terms energy: -158.189745 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.305 (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: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -584.478670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.478670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.863710 (E_RNA) where: Base-Base interactions energy: -435.069 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.004 local terms energy: -149.790330 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.385 (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: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -572.225580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.225580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736403 (E_RNA) where: Base-Base interactions energy: -414.157 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.002 local terms energy: -158.577705 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.511 (S_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: 316 Temperature: 1.150000 Total energy: -581.748433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.748433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.133968 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.000 local terms energy: -164.137700 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.386 (S_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: 316 Temperature: 1.200000 Total energy: -558.701604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.701604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.146782 (E_RNA) where: Base-Base interactions energy: -416.751 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.280 local terms energy: -142.115981 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -541.809826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.809826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.802761 (E_RNA) where: Base-Base interactions energy: -403.285 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.017 local terms energy: -139.501098 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.993 (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: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -546.753312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.753312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.308094 (E_RNA) where: Base-Base interactions energy: -408.583 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.002 local terms energy: -138.722681 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 0.555 (S_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: 316 Temperature: 1.350000 Total energy: -549.704916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.704916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.884658 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.005 local terms energy: -149.962279 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -605.979656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.979656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.043762 (E_RNA) where: Base-Base interactions energy: -447.170 where: short stacking energy: -172.962 Base-Backbone interact. energy: -0.163 local terms energy: -159.986154 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -603.145277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.145277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.297942 (E_RNA) where: Base-Base interactions energy: -434.592 where: short stacking energy: -168.726 Base-Backbone interact. energy: -0.001 local terms energy: -168.704399 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -53.147 Dist. restrs. and SS energy: 0.153 (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: 5 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -583.752594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.752594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.869241 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -171.305 Base-Backbone interact. energy: -0.341 local terms energy: -150.805060 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.117 (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: 10 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -576.481387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.481387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653094 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.001 local terms energy: -153.069156 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.172 (S_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: 317 Temperature: 1.100000 Total energy: -563.061532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.061532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.250268 (E_RNA) where: Base-Base interactions energy: -404.462 where: short stacking energy: -150.786 Base-Backbone interact. energy: -0.006 local terms energy: -158.782708 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.189 (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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -565.067986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.067986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.036769 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -170.029 Base-Backbone interact. energy: -0.003 local terms energy: -145.795542 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.969 (S_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: 317 Temperature: 1.200000 Total energy: -553.583065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.583065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.174242 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.842 local terms energy: -138.268370 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.591 (S_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: 317 Temperature: 1.250000 Total energy: -573.177567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.177567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.705624 (E_RNA) where: Base-Base interactions energy: -417.059 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.166 local terms energy: -156.481096 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.528 (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: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -554.875164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.059055 (E_RNA) where: Base-Base interactions energy: -401.212 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.000 local terms energy: -154.079806 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -550.731181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.731181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.946993 (E_RNA) where: Base-Base interactions energy: -400.449 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.001 local terms energy: -150.607722 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -602.959307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.959307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.996371 (E_RNA) where: Base-Base interactions energy: -440.669 where: short stacking energy: -166.283 Base-Backbone interact. energy: -0.002 local terms energy: -162.324841 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. 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: -602.997004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.997004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.222453 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.002 local terms energy: -169.185777 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -578.562019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.562019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106447 (E_RNA) where: Base-Base interactions energy: -425.804 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.729 local terms energy: -152.573483 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.544 (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: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -578.660418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.660418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.166465 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -165.024 Base-Backbone interact. energy: -0.253 local terms energy: -152.808854 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.506 (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: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -578.197250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.197250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473201 (E_RNA) where: Base-Base interactions energy: -424.100 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.000 local terms energy: -154.372881 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.276 (S_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: 318 Temperature: 1.150000 Total energy: -566.659432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.659432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.126918 (E_RNA) where: Base-Base interactions energy: -414.647 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.214 local terms energy: -152.265213 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.467 (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: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -568.672482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.672482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.813243 (E_RNA) where: Base-Base interactions energy: -409.496 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.003 local terms energy: -159.314416 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.141 (S_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: 318 Temperature: 1.250000 Total energy: -560.693728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.357359 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -157.852 Base-Backbone interact. energy: -0.302 local terms energy: -145.909083 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.664 (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: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -557.675813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.675813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.920689 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -162.088 Base-Backbone interact. energy: -0.009 local terms energy: -146.424053 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 1.245 (S_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: 318 Temperature: 1.350000 Total energy: -555.634873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.634873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.611865 (E_RNA) where: Base-Base interactions energy: -418.789 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.008 local terms energy: -138.558857 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -615.600804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.600804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.816584 (E_RNA) where: Base-Base interactions energy: -444.290 where: short stacking energy: -174.256 Base-Backbone interact. energy: -0.000 local terms energy: -171.525698 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. 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: -592.269997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.269997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.510085 (E_RNA) where: Base-Base interactions energy: -442.997 where: short stacking energy: -163.945 Base-Backbone interact. energy: -0.041 local terms energy: -149.622304 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -572.077464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.077464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.333345 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.000 local terms energy: -156.933220 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.256 (S_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: 319 Temperature: 1.050000 Total energy: -586.594616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.594616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.799833 (E_RNA) where: Base-Base interactions energy: -425.340 where: short stacking energy: -168.198 Base-Backbone interact. energy: -1.416 local terms energy: -160.043430 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.205 (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: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -568.952359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.952359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.521072 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.027 local terms energy: -158.111131 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.569 (S_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: 319 Temperature: 1.150000 Total energy: -576.513756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.681847 (E_RNA) where: Base-Base interactions energy: -421.749 where: short stacking energy: -157.619 Base-Backbone interact. energy: -0.002 local terms energy: -154.931052 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.168 (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: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -557.424257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.009347 (E_RNA) where: Base-Base interactions energy: -408.474 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.001 local terms energy: -149.534257 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.585 (S_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: 319 Temperature: 1.250000 Total energy: -558.648488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.098335 (E_RNA) where: Base-Base interactions energy: -411.956 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.002 local terms energy: -147.406701 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -535.722154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.722154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.627664 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -148.945 Base-Backbone interact. energy: -0.580 local terms energy: -138.606235 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.906 (S_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: 319 Temperature: 1.350000 Total energy: -542.335235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.335235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.942150 (E_RNA) where: Base-Base interactions energy: -409.072 where: short stacking energy: -153.304 Base-Backbone interact. energy: -0.004 local terms energy: -133.866634 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -600.413350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.413350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.508991 (E_RNA) where: Base-Base interactions energy: -435.609 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.854 local terms energy: -164.045870 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. 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: -596.546655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.546655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.817008 (E_RNA) where: Base-Base interactions energy: -433.111 where: short stacking energy: -169.641 Base-Backbone interact. energy: -0.000 local terms energy: -164.071508 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -587.584226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.584226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.989483 (E_RNA) where: Base-Base interactions energy: -430.840 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.001 local terms energy: -157.149071 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.405 (S_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: 320 Temperature: 1.050000 Total energy: -573.497893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584191 (E_RNA) where: Base-Base interactions energy: -412.003 where: short stacking energy: -160.536 Base-Backbone interact. energy: -0.001 local terms energy: -161.580883 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.086 (S_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: 320 Temperature: 1.100000 Total energy: -571.787603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.787603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.386792 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.008 local terms energy: -155.336383 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.599 (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: 320 Temperature: 1.150000 Total energy: -561.994447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.887671 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -159.687 Base-Backbone interact. energy: -0.027 local terms energy: -145.087235 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.893 (S_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: 320 Temperature: 1.200000 Total energy: -569.120507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.120507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.361555 (E_RNA) where: Base-Base interactions energy: -419.464 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.157 local terms energy: -149.741221 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.241 (S_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: 320 Temperature: 1.250000 Total energy: -560.501956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.501956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046381 (E_RNA) where: Base-Base interactions energy: -409.831 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.002 local terms energy: -151.213388 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.544 (S_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: 320 Temperature: 1.300000 Total energy: -551.731175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.731175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.178191 (E_RNA) where: Base-Base interactions energy: -415.306 where: short stacking energy: -155.596 Base-Backbone interact. energy: -0.008 local terms energy: -137.984934 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -521.963609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.963609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.511263 (E_RNA) where: Base-Base interactions energy: -400.399 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.003 local terms energy: -122.108944 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -604.165095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.165095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.391966 (E_RNA) where: Base-Base interactions energy: -436.787 where: short stacking energy: -167.842 Base-Backbone interact. energy: -0.000 local terms energy: -167.604799 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -594.975861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.975861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060528 (E_RNA) where: Base-Base interactions energy: -441.853 where: short stacking energy: -171.545 Base-Backbone interact. energy: -0.047 local terms energy: -153.160931 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.085 (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: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -590.709469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.709469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.952334 (E_RNA) where: Base-Base interactions energy: -428.900 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.003 local terms energy: -162.768728 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -585.216477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.498767 (E_RNA) where: Base-Base interactions energy: -425.582 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.337 local terms energy: -159.579991 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: 0.282 (S_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: 321 Temperature: 1.100000 Total energy: -568.222605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.222605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.730709 (E_RNA) where: Base-Base interactions energy: -422.182 where: short stacking energy: -158.803 Base-Backbone interact. energy: -0.004 local terms energy: -146.544274 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.508 (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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -560.519246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.519246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.443494 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.004 local terms energy: -149.789043 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.924 (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: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -560.551782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.941017 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.160 local terms energy: -144.022433 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.389 (S_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: -557.956063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.530667 (E_RNA) where: Base-Base interactions energy: -407.252 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.000 local terms energy: -151.278219 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.575 (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: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -553.836069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.836069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.523633 (E_RNA) where: Base-Base interactions energy: -415.179 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.000 local terms energy: -139.344301 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.688 (S_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: 321 Temperature: 1.350000 Total energy: -526.997372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.997372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.575706 (E_RNA) where: Base-Base interactions energy: -398.101 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.046 local terms energy: -129.429108 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.578 (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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -603.783651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.783651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.057241 (E_RNA) where: Base-Base interactions energy: -436.183 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.001 local terms energy: -167.873411 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -605.447542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.447542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.908424 (E_RNA) where: Base-Base interactions energy: -441.494 where: short stacking energy: -175.570 Base-Backbone interact. energy: -0.239 local terms energy: -164.175374 where: bonds (distance) C4'-P energy: -31.893 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.461 (S_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: 322 Temperature: 1.000000 Total energy: -589.210701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.210701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.489836 (E_RNA) where: Base-Base interactions energy: -427.216 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.005 local terms energy: -162.269267 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -31.600 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.279 (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: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -585.233592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.233592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.763142 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.001 local terms energy: -157.375362 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -575.989422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.989422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433068 (E_RNA) where: Base-Base interactions energy: -413.999 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.157 local terms energy: -162.277553 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.444 (S_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: 322 Temperature: 1.150000 Total energy: -554.590813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.048825 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.620 local terms energy: -145.046626 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -560.273125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.501466 (E_RNA) where: Base-Base interactions energy: -410.262 where: short stacking energy: -161.136 Base-Backbone interact. energy: 0.037 local terms energy: -150.277087 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.228 (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: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -542.431443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.431443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.173257 (E_RNA) where: Base-Base interactions energy: -401.832 where: short stacking energy: -155.576 Base-Backbone interact. energy: -0.003 local terms energy: -141.629905 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -546.132992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.132992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.709012 (E_RNA) where: Base-Base interactions energy: -398.575 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.653 local terms energy: -147.481303 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -542.906907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.906907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.478926 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.003 local terms energy: -138.132592 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -603.339316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.339316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.551910 (E_RNA) where: Base-Base interactions energy: -444.028 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.004 local terms energy: -159.520134 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -597.099067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.099067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.287587 (E_RNA) where: Base-Base interactions energy: -432.922 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.002 local terms energy: -164.363817 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.189 (S_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: 323 Temperature: 1.000000 Total energy: -581.882605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.177669 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.001 local terms energy: -142.996020 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -581.022619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.022619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.511813 (E_RNA) where: Base-Base interactions energy: -427.782 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.238 local terms energy: -153.491473 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -572.989055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.989055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427891 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.001 local terms energy: -146.220013 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -568.551908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.551908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.056114 (E_RNA) where: Base-Base interactions energy: -416.328 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.001 local terms energy: -152.727025 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.504 (S_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: 323 Temperature: 1.200000 Total energy: -548.103878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.103878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672630 (E_RNA) where: Base-Base interactions energy: -407.624 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.005 local terms energy: -141.043886 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.569 (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: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -547.180673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.180673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.694431 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.009 local terms energy: -144.477140 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -534.852886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.852886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.184526 (E_RNA) where: Base-Base interactions energy: -408.619 where: short stacking energy: -148.393 Base-Backbone interact. energy: -0.011 local terms energy: -126.554398 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -535.648038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.648038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.502999 (E_RNA) where: Base-Base interactions energy: -401.037 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.001 local terms energy: -135.464512 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -44.041 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: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -600.332918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.569049 (E_RNA) where: Base-Base interactions energy: -441.727 where: short stacking energy: -169.453 Base-Backbone interact. energy: -0.295 local terms energy: -159.209137 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -602.141766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.141766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178071 (E_RNA) where: Base-Base interactions energy: -438.622 where: short stacking energy: -174.222 Base-Backbone interact. energy: -0.004 local terms energy: -163.551857 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -593.496741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.619771 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.001 local terms energy: -167.301853 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.123 (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: 6 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -578.982960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.437388 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.156 local terms energy: -160.749200 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -578.203389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.781896 (E_RNA) where: Base-Base interactions energy: -431.560 where: short stacking energy: -170.088 Base-Backbone interact. energy: 0.052 local terms energy: -147.273819 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.579 (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: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -577.116313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.116313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.704385 (E_RNA) where: Base-Base interactions energy: -425.147 where: short stacking energy: -163.853 Base-Backbone interact. energy: -0.000 local terms energy: -152.556831 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.588 (S_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: 324 Temperature: 1.200000 Total energy: -553.884556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.884556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.039966 (E_RNA) where: Base-Base interactions energy: -409.463 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.004 local terms energy: -144.573169 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.155 (S_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: -546.604700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.604700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.166696 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.017 local terms energy: -144.457314 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.585 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -554.720798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.720798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.461989 (E_RNA) where: Base-Base interactions energy: -410.330 where: short stacking energy: -152.864 Base-Backbone interact. energy: 0.082 local terms energy: -145.214211 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.741 (S_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: 324 Temperature: 1.350000 Total energy: -532.176690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.068308 (E_RNA) where: Base-Base interactions energy: -394.589 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.634 local terms energy: -137.845378 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -606.577394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.577394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.849932 (E_RNA) where: Base-Base interactions energy: -435.550 where: short stacking energy: -170.607 Base-Backbone interact. energy: -0.000 local terms energy: -171.299424 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -53.213 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -588.838130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.838130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.153597 (E_RNA) where: Base-Base interactions energy: -422.696 where: short stacking energy: -166.652 Base-Backbone interact. energy: -0.125 local terms energy: -166.332477 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -25.550 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.315 (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: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -583.921105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.194831 (E_RNA) where: Base-Base interactions energy: -431.098 where: short stacking energy: -171.742 Base-Backbone interact. energy: -0.001 local terms energy: -153.095079 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. 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: -584.824283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.824283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.008115 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.002 local terms energy: -164.062932 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.184 (S_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: 325 Temperature: 1.100000 Total energy: -574.241641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.241641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403014 (E_RNA) where: Base-Base interactions energy: -414.781 where: short stacking energy: -160.401 Base-Backbone interact. energy: -0.241 local terms energy: -159.380801 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.161 (S_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: 325 Temperature: 1.150000 Total energy: -571.325347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.325347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059877 (E_RNA) where: Base-Base interactions energy: -418.311 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.005 local terms energy: -153.744066 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -563.421377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.421377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.801115 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.282 local terms energy: -153.756497 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.380 (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: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -551.257469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.257469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.771829 (E_RNA) where: Base-Base interactions energy: -412.759 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.001 local terms energy: -139.011619 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.514 (S_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: 325 Temperature: 1.300000 Total energy: -540.747090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.747090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.526587 (E_RNA) where: Base-Base interactions energy: -380.348 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.125 local terms energy: -162.907339 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -526.752672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.752672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.243977 (E_RNA) where: Base-Base interactions energy: -400.626 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.038 local terms energy: -126.580469 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -9.104 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.491 (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: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -593.906896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.906896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.154934 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -171.416 Base-Backbone interact. energy: -0.004 local terms energy: -154.492129 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.248 (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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -595.687065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.687065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.895599 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.001 local terms energy: -162.623501 where: bonds (distance) C4'-P energy: -34.390 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.209 (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: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -603.137801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.137801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.528382 (E_RNA) where: Base-Base interactions energy: -431.201 where: short stacking energy: -171.090 Base-Backbone interact. energy: -0.041 local terms energy: -172.285448 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -32.466 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. 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: -582.171960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.171960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.904575 (E_RNA) where: Base-Base interactions energy: -425.453 where: short stacking energy: -164.743 Base-Backbone interact. energy: -0.051 local terms energy: -157.400390 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.733 (S_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: 326 Temperature: 1.100000 Total energy: -580.249122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.249122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.450669 (E_RNA) where: Base-Base interactions energy: -429.134 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.123 local terms energy: -151.193456 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.202 (S_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: 326 Temperature: 1.150000 Total energy: -582.650549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.650549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.974612 (E_RNA) where: Base-Base interactions energy: -423.117 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.007 local terms energy: -159.850211 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.324 (S_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: 326 Temperature: 1.200000 Total energy: -564.457432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.457432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761564 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.133 local terms energy: -150.983179 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.304 (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: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -573.362026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.362026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516625 (E_RNA) where: Base-Base interactions energy: -415.339 where: short stacking energy: -156.704 Base-Backbone interact. energy: -0.001 local terms energy: -158.311637 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -543.617988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.439835 (E_RNA) where: Base-Base interactions energy: -405.772 where: short stacking energy: -157.622 Base-Backbone interact. energy: -0.004 local terms energy: -141.625468 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.961 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -531.427198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.427198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.141974 (E_RNA) where: Base-Base interactions energy: -396.500 where: short stacking energy: -151.477 Base-Backbone interact. energy: -0.016 local terms energy: -135.625704 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -595.171208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.400843 (E_RNA) where: Base-Base interactions energy: -438.804 where: short stacking energy: -164.581 Base-Backbone interact. energy: -0.001 local terms energy: -157.012468 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -595.979410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.979410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.041722 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -168.479 Base-Backbone interact. energy: -0.042 local terms energy: -166.119280 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -590.380613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.380613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.628985 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -166.679 Base-Backbone interact. energy: -0.001 local terms energy: -157.818296 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -581.289403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.289403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.577351 (E_RNA) where: Base-Base interactions energy: -428.339 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.002 local terms energy: -153.236734 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -575.560391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.560391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057792 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.122 local terms energy: -160.993866 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.497 (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: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -562.926903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.059035 (E_RNA) where: Base-Base interactions energy: -418.111 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.006 local terms energy: -144.942007 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.132 (S_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: 327 Temperature: 1.200000 Total energy: -569.765955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.174896 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -171.616 Base-Backbone interact. energy: -0.005 local terms energy: -143.924130 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -559.453174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.453174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.958922 (E_RNA) where: Base-Base interactions energy: -416.177 where: short stacking energy: -160.448 Base-Backbone interact. energy: 0.367 local terms energy: -144.149208 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.506 (S_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: 327 Temperature: 1.300000 Total energy: -547.588086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.588086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.946294 (E_RNA) where: Base-Base interactions energy: -402.645 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.006 local terms energy: -146.898919 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -540.968763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.783335 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -159.081 Base-Backbone interact. energy: -0.001 local terms energy: -139.974598 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -603.112356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.112356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.577502 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.001 local terms energy: -164.881413 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.465 (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: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -599.879750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.879750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.278849 (E_RNA) where: Base-Base interactions energy: -435.371 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.003 local terms energy: -164.904543 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -51.947 Dist. restrs. and SS energy: 0.399 (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: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -598.205210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.858198 (E_RNA) where: Base-Base interactions energy: -440.022 where: short stacking energy: -172.301 Base-Backbone interact. energy: -0.001 local terms energy: -158.835800 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.653 (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: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -583.737162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.737162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.610958 (E_RNA) where: Base-Base interactions energy: -424.028 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.156 local terms energy: -161.199391 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -582.620259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.620259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.906271 (E_RNA) where: Base-Base interactions energy: -427.307 where: short stacking energy: -160.706 Base-Backbone interact. energy: -0.001 local terms energy: -155.598749 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.286 (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: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -576.848253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.848253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003132 (E_RNA) where: Base-Base interactions energy: -424.163 where: short stacking energy: -166.342 Base-Backbone interact. energy: -0.001 local terms energy: -152.839257 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.155 (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: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -561.293021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.293021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.571162 (E_RNA) where: Base-Base interactions energy: -404.623 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.290 local terms energy: -156.658136 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.278 (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: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -563.430826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.884141 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.003 local terms energy: -146.792809 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.453 (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: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -547.791193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.343378 (E_RNA) where: Base-Base interactions energy: -413.088 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.001 local terms energy: -140.941771 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.688 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -536.485135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.485135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.959347 (E_RNA) where: Base-Base interactions energy: -411.043 where: short stacking energy: -153.645 Base-Backbone interact. energy: -0.042 local terms energy: -125.873622 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -48.062 Dist. restrs. and SS energy: 0.474 (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: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -607.527672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.527672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.796058 (E_RNA) where: Base-Base interactions energy: -441.414 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.618 local terms energy: -165.764095 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -597.274981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.274981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.438848 (E_RNA) where: Base-Base interactions energy: -434.108 where: short stacking energy: -170.744 Base-Backbone interact. energy: -0.044 local terms energy: -164.286378 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -585.025583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.025583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.129150 (E_RNA) where: Base-Base interactions energy: -429.687 where: short stacking energy: -164.453 Base-Backbone interact. energy: -0.000 local terms energy: -155.441718 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.104 (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: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -577.317719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.317719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.502816 (E_RNA) where: Base-Base interactions energy: -421.608 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.001 local terms energy: -155.894570 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.185 (S_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: -575.988055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.988055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.612931 (E_RNA) where: Base-Base interactions energy: -422.346 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.000 local terms energy: -154.266597 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.625 (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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -564.368053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.368053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.162036 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -161.273 Base-Backbone interact. energy: -0.000 local terms energy: -155.532126 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.794 (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: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -569.364929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.014410 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.001 local terms energy: -149.514102 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.649 (S_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: -570.055984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.055984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.161039 (E_RNA) where: Base-Base interactions energy: -424.236 where: short stacking energy: -169.171 Base-Backbone interact. energy: -0.001 local terms energy: -148.604138 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.680 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -546.043017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.385409 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.160 local terms energy: -131.760654 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -11.910 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.342 (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: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -543.250405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.250405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.711577 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.002 local terms energy: -146.478009 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.461 (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: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -602.168671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.168671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.719273 (E_RNA) where: Base-Base interactions energy: -435.501 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.069 local terms energy: -167.149051 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.551 (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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -605.206942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.206942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.595234 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -172.207 Base-Backbone interact. energy: -0.001 local terms energy: -167.462490 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -582.377405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.377405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.903209 (E_RNA) where: Base-Base interactions energy: -421.180 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.012 local terms energy: -161.711728 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.526 (S_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: 330 Temperature: 1.050000 Total energy: -580.219047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.381339 (E_RNA) where: Base-Base interactions energy: -434.986 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.044 local terms energy: -146.159880 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -567.747282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.747282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.179773 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.041 local terms energy: -148.307995 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.432 (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: 7 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -563.672498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.212865 (E_RNA) where: Base-Base interactions energy: -417.170 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.001 local terms energy: -148.446134 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -558.379849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.379849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.684021 (E_RNA) where: Base-Base interactions energy: -417.316 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.008 local terms energy: -141.359527 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.304 (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: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -553.943691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.943691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.201863 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.000 local terms energy: -135.015278 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -558.039822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.447661 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.000 local terms energy: -151.547214 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 1.408 (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: 8 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -545.982440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.982440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199030 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.007 local terms energy: -135.386453 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -603.582574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.072344 (E_RNA) where: Base-Base interactions energy: -439.028 where: short stacking energy: -171.670 Base-Backbone interact. energy: -0.280 local terms energy: -164.765249 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.490 (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: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -600.196416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.196416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.499904 (E_RNA) where: Base-Base interactions energy: -439.499 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.002 local terms energy: -160.998965 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.303 (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: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -592.178720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.536371 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -169.812 Base-Backbone interact. energy: -0.006 local terms energy: -162.229739 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.358 (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: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -582.159322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.236644 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.229 local terms energy: -158.130811 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.077 (S_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: 331 Temperature: 1.100000 Total energy: -561.384809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.384809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.642893 (E_RNA) where: Base-Base interactions energy: -422.797 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.002 local terms energy: -139.096952 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -564.475401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.005689 (E_RNA) where: Base-Base interactions energy: -413.709 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.003 local terms energy: -151.293179 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.530 (S_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: 331 Temperature: 1.200000 Total energy: -548.491092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.491092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.849460 (E_RNA) where: Base-Base interactions energy: -409.677 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.252 local terms energy: -140.285550 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -550.270685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.270685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.767889 (E_RNA) where: Base-Base interactions energy: -413.931 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.413 local terms energy: -136.424140 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.497 (S_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: 331 Temperature: 1.300000 Total energy: -549.957898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.957898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.145055 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.001 local terms energy: -136.104308 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.187 (S_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: 331 Temperature: 1.350000 Total energy: -540.014007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.183088 (E_RNA) where: Base-Base interactions energy: -401.622 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.002 local terms energy: -138.559177 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -608.193198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.193198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.375351 (E_RNA) where: Base-Base interactions energy: -444.787 where: short stacking energy: -174.824 Base-Backbone interact. energy: -0.000 local terms energy: -163.588439 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -52.408 Dist. restrs. and SS energy: 0.182 (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: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -604.042980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.042980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.365873 (E_RNA) where: Base-Base interactions energy: -447.693 where: short stacking energy: -176.897 Base-Backbone interact. energy: -0.002 local terms energy: -156.670771 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.323 (S_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: 332 Temperature: 1.000000 Total energy: -597.584400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.584400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.865884 (E_RNA) where: Base-Base interactions energy: -441.064 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.000 local terms energy: -156.801865 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. 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: -587.087670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.087670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.410174 (E_RNA) where: Base-Base interactions energy: -431.000 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.001 local terms energy: -156.409169 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -570.578473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.578473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.943824 (E_RNA) where: Base-Base interactions energy: -409.136 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.029 local terms energy: -161.778921 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -49.685 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -577.940625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.940625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.243283 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.001 local terms energy: -149.679585 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -557.455319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.433668 (E_RNA) where: Base-Base interactions energy: -407.911 where: short stacking energy: -159.005 Base-Backbone interact. energy: -0.016 local terms energy: -150.506229 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.978 (S_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: 332 Temperature: 1.250000 Total energy: -557.923603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.923603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.022865 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.002 local terms energy: -154.198051 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 1.099 (S_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: 332 Temperature: 1.300000 Total energy: -549.836280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.836280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.276301 (E_RNA) where: Base-Base interactions energy: -405.066 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.010 local terms energy: -145.200576 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.440 (S_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: 332 Temperature: 1.350000 Total energy: -532.910321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.910321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.245063 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.006 local terms energy: -136.298362 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.335 (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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -603.870954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.870954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.148955 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -169.154 Base-Backbone interact. energy: -0.413 local terms energy: -171.482202 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -597.261947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.261947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.451012 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -172.091 Base-Backbone interact. energy: -0.001 local terms energy: -161.219381 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -597.606380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.606380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.859230 (E_RNA) where: Base-Base interactions energy: -439.090 where: short stacking energy: -167.888 Base-Backbone interact. energy: -0.004 local terms energy: -158.765241 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -579.821805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.821805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.564709 (E_RNA) where: Base-Base interactions energy: -418.053 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.001 local terms energy: -162.510560 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -581.990685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.990685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.173253 (E_RNA) where: Base-Base interactions energy: -424.296 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.001 local terms energy: -157.876031 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.055 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -565.586916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.586916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970755 (E_RNA) where: Base-Base interactions energy: -420.612 where: short stacking energy: -162.950 Base-Backbone interact. energy: -0.003 local terms energy: -147.376531 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -548.521157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.521157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604264 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.001 local terms energy: -146.173909 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.083 (S_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: 333 Temperature: 1.250000 Total energy: -561.456121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.456121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236942 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.043 local terms energy: -144.560205 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.781 (S_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: 333 Temperature: 1.300000 Total energy: -548.284653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.284653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.607670 (E_RNA) where: Base-Base interactions energy: -407.777 where: short stacking energy: -157.111 Base-Backbone interact. energy: -0.124 local terms energy: -140.706669 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.323 (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: 333 Temperature: 1.350000 Total energy: -545.796025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.796025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.453287 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -152.232 Base-Backbone interact. energy: -0.000 local terms energy: -147.344695 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -45.650 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -606.698588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.698588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.086251 (E_RNA) where: Base-Base interactions energy: -439.522 where: short stacking energy: -171.790 Base-Backbone interact. energy: -0.002 local terms energy: -167.562646 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.388 (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: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -590.456038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.456038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.651167 (E_RNA) where: Base-Base interactions energy: -432.814 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.019 local terms energy: -157.818141 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.195 (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: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -587.541197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.541197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.167052 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.693 local terms energy: -157.456762 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -588.989473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.989473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.231416 (E_RNA) where: Base-Base interactions energy: -428.822 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.003 local terms energy: -160.406751 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.242 (S_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: 334 Temperature: 1.100000 Total energy: -573.653810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.653810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.201855 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -158.284 Base-Backbone interact. energy: -0.140 local terms energy: -154.192752 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.548 (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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -571.278461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.875734 (E_RNA) where: Base-Base interactions energy: -425.370 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.001 local terms energy: -146.505329 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.597 (S_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: 334 Temperature: 1.200000 Total energy: -558.413104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.413104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.675451 (E_RNA) where: Base-Base interactions energy: -422.615 where: short stacking energy: -157.574 Base-Backbone interact. energy: -0.001 local terms energy: -140.392199 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -541.027633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.027633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.599590 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -152.800 Base-Backbone interact. energy: -0.002 local terms energy: -140.196554 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.572 (S_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: 334 Temperature: 1.300000 Total energy: -543.986769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.986769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452869 (E_RNA) where: Base-Base interactions energy: -409.821 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.042 local terms energy: -134.590581 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.466 (S_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: 334 Temperature: 1.350000 Total energy: -535.805076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.805076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.756549 (E_RNA) where: Base-Base interactions energy: -405.801 where: short stacking energy: -158.195 Base-Backbone interact. energy: -0.005 local terms energy: -130.951026 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -46.712 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: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -603.693791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.693791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.730139 (E_RNA) where: Base-Base interactions energy: -441.004 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.042 local terms energy: -162.684310 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.036 (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: 335 Temperature: 0.950000 Total energy: -596.698722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.698722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952106 (E_RNA) where: Base-Base interactions energy: -429.651 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.005 local terms energy: -167.296740 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -34.033 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.253 (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: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -588.251081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.855764 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.414 local terms energy: -164.213908 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.605 (S_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: 335 Temperature: 1.050000 Total energy: -585.122718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.434730 (E_RNA) where: Base-Base interactions energy: -423.318 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.001 local terms energy: -164.351541 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -575.336974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.336974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479929 (E_RNA) where: Base-Base interactions energy: -418.519 where: short stacking energy: -156.752 Base-Backbone interact. energy: -0.001 local terms energy: -156.960018 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -34.063 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.143 (S_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: 335 Temperature: 1.150000 Total energy: -565.338811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.338811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.667736 (E_RNA) where: Base-Base interactions energy: -418.671 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.673 local terms energy: -146.790466 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -561.807808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.807808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.725498 (E_RNA) where: Base-Base interactions energy: -412.818 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.413 local terms energy: -149.494866 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.918 (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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -559.311176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.311176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967504 (E_RNA) where: Base-Base interactions energy: -409.516 where: short stacking energy: -155.577 Base-Backbone interact. energy: -0.008 local terms energy: -150.443015 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -543.451956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717385 (E_RNA) where: Base-Base interactions energy: -407.816 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.005 local terms energy: -135.895812 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: 0.265 (S_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: 335 Temperature: 1.350000 Total energy: -555.633209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.633209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.892213 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -157.881 Base-Backbone interact. energy: 0.214 local terms energy: -141.359958 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.259 (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: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -606.177847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.177847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.385671 (E_RNA) where: Base-Base interactions energy: -442.627 where: short stacking energy: -171.514 Base-Backbone interact. energy: -0.000 local terms energy: -163.757895 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. 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: -598.422178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.422178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.123809 (E_RNA) where: Base-Base interactions energy: -434.901 where: short stacking energy: -169.012 Base-Backbone interact. energy: -0.122 local terms energy: -164.100577 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.702 (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: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -593.303449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.490144 (E_RNA) where: Base-Base interactions energy: -441.299 where: short stacking energy: -174.600 Base-Backbone interact. energy: 1.338 local terms energy: -155.363868 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -588.950601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.950601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.999949 (E_RNA) where: Base-Base interactions energy: -430.387 where: short stacking energy: -168.562 Base-Backbone interact. energy: -0.005 local terms energy: -159.667066 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -27.450 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -568.315318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.544899 (E_RNA) where: Base-Base interactions energy: -421.291 where: short stacking energy: -157.021 Base-Backbone interact. energy: -0.009 local terms energy: -148.080761 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -570.242104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.242104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.530004 (E_RNA) where: Base-Base interactions energy: -419.923 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.042 local terms energy: -150.564323 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.288 (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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -558.723902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.723902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.123757 (E_RNA) where: Base-Base interactions energy: -410.405 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.000 local terms energy: -148.718317 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -558.345726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.345726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.916142 (E_RNA) where: Base-Base interactions energy: -411.173 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.045 local terms energy: -147.698112 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.570 (S_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: 336 Temperature: 1.300000 Total energy: -554.214825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.214825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.932533 (E_RNA) where: Base-Base interactions energy: -410.738 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.004 local terms energy: -144.190348 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.718 (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: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -546.258793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.258793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.593507 (E_RNA) where: Base-Base interactions energy: -405.297 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.012 local terms energy: -141.284511 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.335 (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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -599.577267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.577267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782227 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -171.872 Base-Backbone interact. energy: -0.239 local terms energy: -162.090787 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.205 (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: 337 Temperature: 0.950000 Total energy: -598.651072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.651072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.817060 (E_RNA) where: Base-Base interactions energy: -432.299 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.041 local terms energy: -166.476804 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -34.713 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.166 (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: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -590.058806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.058806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.691594 (E_RNA) where: Base-Base interactions energy: -428.281 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.239 local terms energy: -163.897615 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -576.082513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.082513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.307956 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.334 local terms energy: -157.448918 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -579.372855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.372855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.966839 (E_RNA) where: Base-Base interactions energy: -421.111 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.000 local terms energy: -158.855814 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.594 (S_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: 337 Temperature: 1.150000 Total energy: -566.856126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.856126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.526886 (E_RNA) where: Base-Base interactions energy: -417.267 where: short stacking energy: -166.949 Base-Backbone interact. energy: -0.003 local terms energy: -150.257338 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.671 (S_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: 337 Temperature: 1.200000 Total energy: -568.656156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.656156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.274141 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.587 local terms energy: -157.740088 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.618 (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: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -557.399345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.399345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080045 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -163.309 Base-Backbone interact. energy: -0.000 local terms energy: -158.150994 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.681 (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: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -543.896355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.896355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.023943 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.007 local terms energy: -143.502899 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -544.129942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.129942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.133298 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -154.518 Base-Backbone interact. energy: -0.012 local terms energy: -144.050584 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -600.004808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.004808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.102146 (E_RNA) where: Base-Base interactions energy: -440.212 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.009 local terms energy: -159.880475 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.097 (S_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: 338 Temperature: 0.950000 Total energy: -595.477175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.745373 (E_RNA) where: Base-Base interactions energy: -432.999 where: short stacking energy: -173.986 Base-Backbone interact. energy: -0.012 local terms energy: -162.734214 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -582.032953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.032953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690162 (E_RNA) where: Base-Base interactions energy: -434.220 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.073 local terms energy: -149.288524 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -576.153440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.153440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.576472 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.003 local terms energy: -158.053294 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.799 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -571.838126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.985243 (E_RNA) where: Base-Base interactions energy: -424.508 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.211 local terms energy: -147.431163 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -575.154498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.154498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.259521 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.001 local terms energy: -153.424504 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -564.976417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.976417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.597974 (E_RNA) where: Base-Base interactions energy: -423.436 where: short stacking energy: -165.680 Base-Backbone interact. energy: 0.051 local terms energy: -142.213274 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.622 (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: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -550.427790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.077088 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.256 local terms energy: -144.780214 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.649 (S_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: 338 Temperature: 1.300000 Total energy: -554.092258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.092258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.457148 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.240 local terms energy: -140.755512 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.365 (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: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -538.506381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.506381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.106431 (E_RNA) where: Base-Base interactions energy: -410.328 where: short stacking energy: -156.149 Base-Backbone interact. energy: -0.009 local terms energy: -128.769976 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.600 (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: 339 Temperature: 0.900000 Total energy: -599.175730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.175730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.222381 (E_RNA) where: Base-Base interactions energy: -429.299 where: short stacking energy: -160.702 Base-Backbone interact. energy: -0.001 local terms energy: -169.923369 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.047 (S_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: 339 Temperature: 0.950000 Total energy: -601.881972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.067596 (E_RNA) where: Base-Base interactions energy: -437.272 where: short stacking energy: -170.141 Base-Backbone interact. energy: -0.001 local terms energy: -164.794940 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -590.470984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.470984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.908393 (E_RNA) where: Base-Base interactions energy: -427.499 where: short stacking energy: -167.067 Base-Backbone interact. energy: -0.125 local terms energy: -163.790463 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -586.698190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.698190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.082286 (E_RNA) where: Base-Base interactions energy: -427.251 where: short stacking energy: -166.243 Base-Backbone interact. energy: -0.175 local terms energy: -159.656302 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.384 (S_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: -580.932198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.932198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.609357 (E_RNA) where: Base-Base interactions energy: -427.148 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.001 local terms energy: -155.576175 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -579.954538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.954538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.628850 (E_RNA) where: Base-Base interactions energy: -420.581 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.004 local terms energy: -160.043808 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.674 (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: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -555.107507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.107507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.472172 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.005 local terms energy: -142.273768 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.776 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -565.136090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.136090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.971764 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.001 local terms energy: -142.650360 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.836 (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: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -550.915589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.915589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251849 (E_RNA) where: Base-Base interactions energy: -402.636 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.032 local terms energy: -148.584076 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -559.825064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.825064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300675 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.049 local terms energy: -139.472029 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -600.000109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.000109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.812534 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -171.151 Base-Backbone interact. energy: -0.002 local terms energy: -171.979504 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.812 (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: 340 Temperature: 0.950000 Total energy: -599.693557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.693557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920019 (E_RNA) where: Base-Base interactions energy: -436.809 where: short stacking energy: -165.991 Base-Backbone interact. energy: -0.001 local terms energy: -163.109889 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.226 (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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -584.344447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.344447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.941385 (E_RNA) where: Base-Base interactions energy: -435.800 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.122 local terms energy: -149.019358 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.597 (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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -587.552589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764606 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.589 local terms energy: -164.006714 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.212 (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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -571.652561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.652561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.088429 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -163.663 Base-Backbone interact. energy: -0.043 local terms energy: -150.708902 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.436 (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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -568.120444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.120444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.408631 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -161.631 Base-Backbone interact. energy: -0.014 local terms energy: -144.877909 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.288 (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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -561.285047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.285047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990389 (E_RNA) where: Base-Base interactions energy: -417.416 where: short stacking energy: -163.208 Base-Backbone interact. energy: -0.299 local terms energy: -147.006267 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.730 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -560.804171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.804171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.401925 (E_RNA) where: Base-Base interactions energy: -414.091 where: short stacking energy: -158.054 Base-Backbone interact. energy: -0.004 local terms energy: -147.306390 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -544.915659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.915659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505010 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.002 local terms energy: -135.836910 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.589 (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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -537.787748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.787748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.319976 (E_RNA) where: Base-Base interactions energy: -393.173 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.048 local terms energy: -145.098702 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.532 (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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -601.047912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.047912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.228829 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -163.362 Base-Backbone interact. energy: -0.041 local terms energy: -166.975209 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.181 (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: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -595.322382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.322382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.587091 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.224 local terms energy: -164.707133 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.265 (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: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -584.522185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.522185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714760 (E_RNA) where: Base-Base interactions energy: -430.597 where: short stacking energy: -167.892 Base-Backbone interact. energy: -0.001 local terms energy: -154.117350 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.193 (S_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: 341 Temperature: 1.050000 Total energy: -593.250324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.250324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.413279 (E_RNA) where: Base-Base interactions energy: -434.776 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.001 local terms energy: -158.636377 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -567.923516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.984834 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.002 local terms energy: -148.680070 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.061 (S_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: 341 Temperature: 1.150000 Total energy: -553.313679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.847450 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.003 local terms energy: -132.519183 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -14.494 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.534 (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: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -558.260096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.260096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.877524 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.004 local terms energy: -142.535192 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -559.004325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.004325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.545695 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.157 local terms energy: -151.135061 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.541 (S_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: 341 Temperature: 1.300000 Total energy: -556.717515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.717515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.046933 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.001 local terms energy: -145.653315 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.329 (S_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: 341 Temperature: 1.350000 Total energy: -542.481957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.481957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.225410 (E_RNA) where: Base-Base interactions energy: -394.957 where: short stacking energy: -149.681 Base-Backbone interact. energy: -0.012 local terms energy: -148.255850 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.743 (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: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -600.206590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.206590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749778 (E_RNA) where: Base-Base interactions energy: -435.782 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.000 local terms energy: -164.967354 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -589.693474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.693474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.840322 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.001 local terms energy: -156.513447 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -591.953285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.953285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.274941 (E_RNA) where: Base-Base interactions energy: -425.424 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.002 local terms energy: -166.849162 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -592.481106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.481106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.798291 (E_RNA) where: Base-Base interactions energy: -427.092 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.000 local terms energy: -165.706391 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.317 (S_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: 342 Temperature: 1.100000 Total energy: -584.861274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.861274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.143636 (E_RNA) where: Base-Base interactions energy: -441.422 where: short stacking energy: -172.544 Base-Backbone interact. energy: -0.157 local terms energy: -143.565445 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.282 (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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -567.923199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.923199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.024385 (E_RNA) where: Base-Base interactions energy: -407.181 where: short stacking energy: -155.440 Base-Backbone interact. energy: -0.026 local terms energy: -160.817122 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.101 (S_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: 342 Temperature: 1.200000 Total energy: -568.555443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.555443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.847674 (E_RNA) where: Base-Base interactions energy: -423.636 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.002 local terms energy: -145.209807 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.292 (S_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: 342 Temperature: 1.250000 Total energy: -555.921748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.921748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190874 (E_RNA) where: Base-Base interactions energy: -408.587 where: short stacking energy: -155.368 Base-Backbone interact. energy: 0.276 local terms energy: -147.879748 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: 0.269 (S_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: 342 Temperature: 1.300000 Total energy: -554.203068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.203068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402556 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -164.022 Base-Backbone interact. energy: -0.003 local terms energy: -132.244580 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.199 (S_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: 342 Temperature: 1.350000 Total energy: -542.406082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.406082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.258218 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -157.617 Base-Backbone interact. energy: 0.590 local terms energy: -139.860709 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -592.308505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.308505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.698052 (E_RNA) where: Base-Base interactions energy: -420.561 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.001 local terms energy: -172.135741 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -51.750 Dist. restrs. and SS energy: 0.390 (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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -603.497128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.497128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.617598 (E_RNA) where: Base-Base interactions energy: -433.464 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.278 local terms energy: -169.875711 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -589.374493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.374493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.547081 (E_RNA) where: Base-Base interactions energy: -431.259 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.004 local terms energy: -158.981686 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -577.624576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.277648 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.000 local terms energy: -152.203706 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -51.294 Dist. restrs. and SS energy: 0.653 (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: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -571.594583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.594583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.824072 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -163.027 Base-Backbone interact. energy: -0.001 local terms energy: -147.854389 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.229 (S_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: 343 Temperature: 1.150000 Total energy: -563.666222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.935532 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -161.140 Base-Backbone interact. energy: -0.002 local terms energy: -147.243215 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.269 (S_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: 343 Temperature: 1.200000 Total energy: -566.884509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.884509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.715821 (E_RNA) where: Base-Base interactions energy: -417.343 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.157 local terms energy: -150.215283 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.831 (S_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: 343 Temperature: 1.250000 Total energy: -550.792492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.792492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.546507 (E_RNA) where: Base-Base interactions energy: -409.904 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.009 local terms energy: -141.633621 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.754 (S_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: 343 Temperature: 1.300000 Total energy: -543.720213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.720213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101530 (E_RNA) where: Base-Base interactions energy: -405.374 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.002 local terms energy: -138.863755 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -48.130 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -540.797562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.797562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.714699 (E_RNA) where: Base-Base interactions energy: -406.525 where: short stacking energy: -157.561 Base-Backbone interact. energy: -0.002 local terms energy: -135.187581 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -600.446033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.446033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.576392 (E_RNA) where: Base-Base interactions energy: -436.960 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.001 local terms energy: -163.615552 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.130 (S_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: 344 Temperature: 0.950000 Total energy: -600.979660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.979660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.399004 (E_RNA) where: Base-Base interactions energy: -438.998 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.001 local terms energy: -162.400412 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -590.410962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.410962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.610108 (E_RNA) where: Base-Base interactions energy: -430.924 where: short stacking energy: -171.483 Base-Backbone interact. energy: 0.062 local terms energy: -160.376797 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -575.427561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.427561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505209 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -161.291 Base-Backbone interact. energy: -0.004 local terms energy: -152.241487 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.078 (S_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: 344 Temperature: 1.100000 Total energy: -575.895187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.895187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.094712 (E_RNA) where: Base-Base interactions energy: -427.360 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.364 local terms energy: -148.370634 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -561.498625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.085133 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -161.678 Base-Backbone interact. energy: -0.383 local terms energy: -142.575096 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -547.926997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.926997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.178997 (E_RNA) where: Base-Base interactions energy: -414.062 where: short stacking energy: -159.808 Base-Backbone interact. energy: -0.198 local terms energy: -133.919353 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.252 (S_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: 344 Temperature: 1.250000 Total energy: -559.646712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.646712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.791462 (E_RNA) where: Base-Base interactions energy: -418.706 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.002 local terms energy: -141.083489 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.145 (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: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -556.342157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.342157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.077154 (E_RNA) where: Base-Base interactions energy: -420.583 where: short stacking energy: -164.784 Base-Backbone interact. energy: -0.126 local terms energy: -136.368492 where: bonds (distance) C4'-P energy: -12.079 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.735 (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: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -515.083798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.083798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.731522 (E_RNA) where: Base-Base interactions energy: -388.701 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.008 local terms energy: -128.022555 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -42.871 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -600.078319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.078319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.368673 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.007 local terms energy: -163.761888 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.290 (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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -600.855847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.855847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.432875 (E_RNA) where: Base-Base interactions energy: -440.157 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.002 local terms energy: -161.273800 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.577 (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: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -582.979846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.979846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.592804 (E_RNA) where: Base-Base interactions energy: -430.162 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.002 local terms energy: -153.429229 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.613 (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: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -578.656659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.656659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.124180 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -164.163 Base-Backbone interact. energy: -0.003 local terms energy: -157.116929 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.468 (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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -577.429238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.429238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.681614 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -166.866 Base-Backbone interact. energy: -0.007 local terms energy: -152.849631 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.252 (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: 345 Temperature: 1.150000 Total energy: -581.341984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.341984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542039 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.215 local terms energy: -152.582579 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -26.985 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -559.671011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.671011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.992717 (E_RNA) where: Base-Base interactions energy: -405.760 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.005 local terms energy: -154.228253 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.322 (S_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: 345 Temperature: 1.250000 Total energy: -563.168124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.168124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346961 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.006 local terms energy: -147.230548 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.179 (S_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: -553.875017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.875017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.112803 (E_RNA) where: Base-Base interactions energy: -401.510 where: short stacking energy: -151.906 Base-Backbone interact. energy: -0.003 local terms energy: -152.599524 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.238 (S_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: 345 Temperature: 1.350000 Total energy: -527.680169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.680169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.070342 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -140.169 Base-Backbone interact. energy: -0.051 local terms energy: -135.668673 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -603.446934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.446934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.679685 (E_RNA) where: Base-Base interactions energy: -441.487 where: short stacking energy: -167.843 Base-Backbone interact. energy: -0.001 local terms energy: -162.221788 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -592.860890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.860890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.291527 (E_RNA) where: Base-Base interactions energy: -428.648 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.000 local terms energy: -164.643710 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.431 (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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -588.237854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.237854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455038 (E_RNA) where: Base-Base interactions energy: -432.389 where: short stacking energy: -171.061 Base-Backbone interact. energy: -0.075 local terms energy: -155.991519 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.217 (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: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -584.612222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.612222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.187607 (E_RNA) where: Base-Base interactions energy: -437.268 where: short stacking energy: -169.222 Base-Backbone interact. energy: -0.001 local terms energy: -147.918781 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.575 (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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -579.678494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.678494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.904577 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.002 local terms energy: -150.569594 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -573.765054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008863 (E_RNA) where: Base-Base interactions energy: -407.618 where: short stacking energy: -158.948 Base-Backbone interact. energy: -0.630 local terms energy: -165.760011 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.244 (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: 346 Temperature: 1.200000 Total energy: -561.515305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.515305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.298889 (E_RNA) where: Base-Base interactions energy: -413.851 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.017 local terms energy: -148.430855 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.784 (S_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: 346 Temperature: 1.250000 Total energy: -543.885638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.228446 (E_RNA) where: Base-Base interactions energy: -403.615 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.558 local terms energy: -140.055819 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.343 (S_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: 346 Temperature: 1.300000 Total energy: -544.640999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.640999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.209819 (E_RNA) where: Base-Base interactions energy: -406.583 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.005 local terms energy: -138.621553 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.569 (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: 346 Temperature: 1.350000 Total energy: -527.800482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.800482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.475369 (E_RNA) where: Base-Base interactions energy: -390.962 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.098 local terms energy: -137.415715 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -607.318790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.318790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.477374 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.002 local terms energy: -172.439843 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -598.005435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.005435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.154262 (E_RNA) where: Base-Base interactions energy: -432.353 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.123 local terms energy: -165.681384 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -53.463 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -597.580318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.580318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.453496 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -171.183 Base-Backbone interact. energy: -0.000 local terms energy: -167.870118 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -575.684188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.684188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138023 (E_RNA) where: Base-Base interactions energy: -433.378 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.238 local terms energy: -142.521824 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.454 (S_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: 347 Temperature: 1.100000 Total energy: -574.465272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.465272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.630921 (E_RNA) where: Base-Base interactions energy: -425.208 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.001 local terms energy: -149.421978 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.166 (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: 7 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -574.557245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.557245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142052 (E_RNA) where: Base-Base interactions energy: -418.680 where: short stacking energy: -166.173 Base-Backbone interact. energy: -0.047 local terms energy: -156.414480 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.585 (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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -565.591435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.591435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.826669 (E_RNA) where: Base-Base interactions energy: -426.071 where: short stacking energy: -165.628 Base-Backbone interact. energy: 0.228 local terms energy: -139.983802 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.235 (S_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: 347 Temperature: 1.250000 Total energy: -566.867271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.310186 (E_RNA) where: Base-Base interactions energy: -418.861 where: short stacking energy: -167.566 Base-Backbone interact. energy: -0.126 local terms energy: -148.323475 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.443 (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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -544.422518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.422518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.839259 (E_RNA) where: Base-Base interactions energy: -408.720 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.065 local terms energy: -136.054454 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -48.050 Dist. restrs. and SS energy: 0.417 (S_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: 347 Temperature: 1.350000 Total energy: -539.047639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.047639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.537823 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.259 local terms energy: -136.869080 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.490 (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: 10 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -602.939262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.939262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.979374 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -175.298 Base-Backbone interact. energy: -0.042 local terms energy: -153.172540 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -52.497 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -599.795554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.795554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.039408 (E_RNA) where: Base-Base interactions energy: -439.712 where: short stacking energy: -169.931 Base-Backbone interact. energy: -0.000 local terms energy: -163.132426 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.806 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -588.878697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.878697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.498002 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.000 local terms energy: -161.313392 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -577.398295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.398295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.738022 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -165.802 Base-Backbone interact. energy: -0.004 local terms energy: -150.199503 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.340 (S_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: 348 Temperature: 1.100000 Total energy: -579.486639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.486639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063136 (E_RNA) where: Base-Base interactions energy: -418.611 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.240 local terms energy: -161.212447 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.576 (S_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: 348 Temperature: 1.150000 Total energy: -572.270566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.401554 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.001 local terms energy: -155.981403 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -565.435771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647523 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -161.842 Base-Backbone interact. energy: -0.123 local terms energy: -152.808762 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.212 (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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -557.693556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.693556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.155474 (E_RNA) where: Base-Base interactions energy: -417.837 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.122 local terms energy: -140.196355 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.462 (S_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: -542.607142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.607142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.213183 (E_RNA) where: Base-Base interactions energy: -416.871 where: short stacking energy: -163.498 Base-Backbone interact. energy: -0.006 local terms energy: -126.336393 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: 0.606 (S_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: 348 Temperature: 1.350000 Total energy: -549.975306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.975306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.251612 (E_RNA) where: Base-Base interactions energy: -400.640 where: short stacking energy: -152.370 Base-Backbone interact. energy: -0.002 local terms energy: -151.305455 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -595.981432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.981432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095903 (E_RNA) where: Base-Base interactions energy: -438.998 where: short stacking energy: -170.195 Base-Backbone interact. energy: -0.124 local terms energy: -156.973478 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.114 (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: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -597.910179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.910179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.022538 (E_RNA) where: Base-Base interactions energy: -437.882 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.002 local terms energy: -160.138857 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.112 (S_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: 349 Temperature: 1.000000 Total energy: -591.021808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.021808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.182307 (E_RNA) where: Base-Base interactions energy: -421.884 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.043 local terms energy: -169.255831 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.160 (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: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -584.070417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.070417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.200968 (E_RNA) where: Base-Base interactions energy: -430.766 where: short stacking energy: -166.942 Base-Backbone interact. energy: -0.002 local terms energy: -153.432881 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.131 (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: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -579.343087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.343087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.527423 (E_RNA) where: Base-Base interactions energy: -429.932 where: short stacking energy: -168.059 Base-Backbone interact. energy: -0.001 local terms energy: -149.593925 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -49.236 Dist. restrs. and SS energy: 0.184 (S_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: 349 Temperature: 1.150000 Total energy: -568.529204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.947539 (E_RNA) where: Base-Base interactions energy: -422.878 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.001 local terms energy: -147.093289 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -567.710344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.710344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.077482 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.001 local terms energy: -138.966585 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.367 (S_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: -550.455928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.455928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.104749 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.002 local terms energy: -139.205747 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -45.278 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -551.186463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.186463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.672200 (E_RNA) where: Base-Base interactions energy: -415.314 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.001 local terms energy: -136.357924 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.486 (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: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -542.348264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.348264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.663114 (E_RNA) where: Base-Base interactions energy: -407.482 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.001 local terms energy: -135.180600 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -598.677331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.677331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.045236 (E_RNA) where: Base-Base interactions energy: -438.143 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.001 local terms energy: -160.943406 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -593.904002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.904002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.063020 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -166.888 Base-Backbone interact. energy: -0.001 local terms energy: -159.623079 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.586 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.159 (S_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: 350 Temperature: 1.000000 Total energy: -587.196757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.196757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668936 (E_RNA) where: Base-Base interactions energy: -431.269 where: short stacking energy: -171.208 Base-Backbone interact. energy: -0.218 local terms energy: -156.181937 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.472 (S_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: 350 Temperature: 1.050000 Total energy: -573.900303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.900303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.202136 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -159.666 Base-Backbone interact. energy: -0.002 local terms energy: -156.707907 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.302 (S_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: -582.327873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.327873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445586 (E_RNA) where: Base-Base interactions energy: -428.390 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.001 local terms energy: -154.054733 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.118 (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: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -576.303077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.303077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.636348 (E_RNA) where: Base-Base interactions energy: -428.635 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.001 local terms energy: -147.999983 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.333 (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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -565.569805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.569805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.152068 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.213 local terms energy: -152.815538 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.582 (S_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: 350 Temperature: 1.250000 Total energy: -558.738471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.738471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.281274 (E_RNA) where: Base-Base interactions energy: -416.795 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.002 local terms energy: -142.484416 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.543 (S_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: 350 Temperature: 1.300000 Total energy: -539.717803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.717803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.094432 (E_RNA) where: Base-Base interactions energy: -395.885 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.000 local terms energy: -144.208860 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.377 (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: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -539.392666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.392666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.832951 (E_RNA) where: Base-Base interactions energy: -396.529 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.214 local terms energy: -143.090080 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -604.054219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.054219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.680898 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.001 local terms energy: -162.961518 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.627 (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: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -599.728599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.728599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.836734 (E_RNA) where: Base-Base interactions energy: -431.877 where: short stacking energy: -163.922 Base-Backbone interact. energy: -0.001 local terms energy: -167.959171 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -33.291 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.108 (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: 351 Temperature: 1.000000 Total energy: -579.749350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.749350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874403 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -169.246 Base-Backbone interact. energy: -0.004 local terms energy: -152.613174 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -587.250823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.250823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.733869 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.123 local terms energy: -159.640926 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.483 (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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -574.951595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.951595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.122630 (E_RNA) where: Base-Base interactions energy: -431.527 where: short stacking energy: -165.391 Base-Backbone interact. energy: -0.003 local terms energy: -143.593275 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -44.623 Dist. restrs. and SS energy: 0.171 (S_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: -564.635535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.635535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156453 (E_RNA) where: Base-Base interactions energy: -421.744 where: short stacking energy: -162.735 Base-Backbone interact. energy: -0.001 local terms energy: -144.288716 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -565.012808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.255583 (E_RNA) where: Base-Base interactions energy: -418.471 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.579 local terms energy: -146.205327 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.243 (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: 2 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -548.406299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.406299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.393037 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.006 local terms energy: -150.800115 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.987 (S_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: 351 Temperature: 1.300000 Total energy: -554.020780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608671 (E_RNA) where: Base-Base interactions energy: -415.282 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.001 local terms energy: -139.325417 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -529.988849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.988849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.570642 (E_RNA) where: Base-Base interactions energy: -386.617 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.001 local terms energy: -143.951933 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -46.019 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -604.201415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.201415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.294845 (E_RNA) where: Base-Base interactions energy: -442.125 where: short stacking energy: -171.515 Base-Backbone interact. energy: -0.001 local terms energy: -162.168599 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.093 (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: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -603.058631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.058631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.328377 (E_RNA) where: Base-Base interactions energy: -431.535 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.001 local terms energy: -172.078636 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -50.938 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -591.450774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.014307 (E_RNA) where: Base-Base interactions energy: -424.943 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.002 local terms energy: -167.069887 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 0.564 (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: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -583.307485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.307485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.438612 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.000 local terms energy: -155.379292 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.131 (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: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -576.376679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.376679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.708879 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.126 local terms energy: -154.758342 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -557.035508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.035508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.395269 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -160.226 Base-Backbone interact. energy: -0.158 local terms energy: -133.056903 where: bonds (distance) C4'-P energy: -9.925 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.360 (S_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: 352 Temperature: 1.200000 Total energy: -553.048661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.048661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450851 (E_RNA) where: Base-Base interactions energy: -404.609 where: short stacking energy: -153.984 Base-Backbone interact. energy: -0.001 local terms energy: -148.841534 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.402 (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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -548.288456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.288456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.335146 (E_RNA) where: Base-Base interactions energy: -397.640 where: short stacking energy: -145.725 Base-Backbone interact. energy: -0.275 local terms energy: -151.420318 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 1.047 (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: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -547.931086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.931086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.330097 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -158.712 Base-Backbone interact. energy: 0.090 local terms energy: -148.011946 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.399 (S_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: 352 Temperature: 1.350000 Total energy: -551.499626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.499626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.848529 (E_RNA) where: Base-Base interactions energy: -408.947 where: short stacking energy: -158.211 Base-Backbone interact. energy: -0.122 local terms energy: -142.778680 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -607.998074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.998074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.180455 (E_RNA) where: Base-Base interactions energy: -443.927 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.312 local terms energy: -164.168577 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -595.315564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.315564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648875 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -171.285 Base-Backbone interact. energy: -0.001 local terms energy: -158.391875 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -589.760428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.978425 (E_RNA) where: Base-Base interactions energy: -428.969 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.285 local terms energy: -160.725020 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.218 (S_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: 353 Temperature: 1.050000 Total energy: -578.422494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.422494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799257 (E_RNA) where: Base-Base interactions energy: -423.024 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.008 local terms energy: -156.172882 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -578.267688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.267688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.891569 (E_RNA) where: Base-Base interactions energy: -424.327 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.001 local terms energy: -154.563390 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.624 (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: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -560.060339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.060339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.877895 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.003 local terms energy: -154.885669 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.818 (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: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -556.893786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.382255 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.046 local terms energy: -142.169299 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.488 (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: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -552.136110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.136110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.488096 (E_RNA) where: Base-Base interactions energy: -405.205 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.017 local terms energy: -147.266407 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.352 (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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -534.502530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.067732 (E_RNA) where: Base-Base interactions energy: -400.206 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.002 local terms energy: -134.859410 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.565 (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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -525.938208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.938208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.310431 (E_RNA) where: Base-Base interactions energy: -395.998 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.001 local terms energy: -130.311590 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -602.401181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.401181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.845139 (E_RNA) where: Base-Base interactions energy: -435.458 where: short stacking energy: -170.666 Base-Backbone interact. energy: -0.041 local terms energy: -167.346040 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.444 (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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -598.508864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.508864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.812302 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -163.686 Base-Backbone interact. energy: -0.000 local terms energy: -165.370422 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.303 (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: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -578.857272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.343979 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.010 local terms energy: -153.792909 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.487 (S_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: 354 Temperature: 1.050000 Total energy: -583.777139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.777139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.168377 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.026 local terms energy: -154.629476 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.391 (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: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -569.947834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.947834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.267820 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.575 local terms energy: -150.749078 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.320 (S_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: 354 Temperature: 1.150000 Total energy: -577.619061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.619061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.303226 (E_RNA) where: Base-Base interactions energy: -415.215 where: short stacking energy: -169.753 Base-Backbone interact. energy: -0.001 local terms energy: -163.087613 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.684 (S_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: -554.257286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.962481 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.912 local terms energy: -144.944343 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -558.027331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.027331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.214008 (E_RNA) where: Base-Base interactions energy: -419.587 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.003 local terms energy: -138.624352 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.187 (S_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: 354 Temperature: 1.300000 Total energy: -543.625698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.625698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.153497 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.021 local terms energy: -133.278834 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.528 (S_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: -544.345342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.345342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.021976 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.020 local terms energy: -144.750604 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -47.845 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: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -605.208040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.208040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.640650 (E_RNA) where: Base-Base interactions energy: -440.219 where: short stacking energy: -168.909 Base-Backbone interact. energy: -0.158 local terms energy: -165.263445 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -52.320 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -601.112246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.112246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.513115 (E_RNA) where: Base-Base interactions energy: -437.492 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.001 local terms energy: -164.020736 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.401 (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: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -587.172209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.579741 (E_RNA) where: Base-Base interactions energy: -431.475 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.000 local terms energy: -156.104165 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. 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: -582.989500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.989500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.501179 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.470 local terms energy: -166.404574 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -572.334149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.334149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.080297 (E_RNA) where: Base-Base interactions energy: -420.164 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.011 local terms energy: -152.905444 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.746 (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: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -555.992969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.992969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.335623 (E_RNA) where: Base-Base interactions energy: -410.562 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.123 local terms energy: -145.650408 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.343 (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: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -573.032151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.109907 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.331 local terms energy: -150.344609 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.078 (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: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -551.129219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.129219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.476348 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.005 local terms energy: -141.859828 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.347 (S_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: 355 Temperature: 1.300000 Total energy: -549.174322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.174322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.850538 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.001 local terms energy: -142.528206 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.676 (S_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: -541.938888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.938888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.326936 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.157 local terms energy: -140.681423 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -598.596168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.596168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.818765 (E_RNA) where: Base-Base interactions energy: -430.950 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.000 local terms energy: -167.868054 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.223 (S_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: 356 Temperature: 0.950000 Total energy: -597.279529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.279529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.554470 (E_RNA) where: Base-Base interactions energy: -422.260 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.000 local terms energy: -175.294247 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -595.570541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.570541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020338 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -168.624 Base-Backbone interact. energy: -0.157 local terms energy: -161.700861 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. 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: -584.196836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.196836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.820320 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -169.165 Base-Backbone interact. energy: -0.043 local terms energy: -151.670089 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -574.543232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.543232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.200929 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.006 local terms energy: -156.020403 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.658 (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: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -571.147992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.147992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.402586 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.005 local terms energy: -151.687102 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -557.220463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.220463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.539255 (E_RNA) where: Base-Base interactions energy: -420.184 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.157 local terms energy: -137.197943 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -45.883 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -559.585715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.585715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.661835 (E_RNA) where: Base-Base interactions energy: -411.792 where: short stacking energy: -161.254 Base-Backbone interact. energy: -0.240 local terms energy: -148.630588 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -49.429 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -545.233524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.233524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.769612 (E_RNA) where: Base-Base interactions energy: -410.775 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.000 local terms energy: -134.994544 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -12.814 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.536 (S_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: 356 Temperature: 1.350000 Total energy: -537.352144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.352144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.339087 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.166 local terms energy: -142.945429 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.987 (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: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -603.790351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.790351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.923191 (E_RNA) where: Base-Base interactions energy: -437.692 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.538 local terms energy: -165.693195 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -590.140890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.140890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.543321 (E_RNA) where: Base-Base interactions energy: -429.880 where: short stacking energy: -167.870 Base-Backbone interact. energy: -0.000 local terms energy: -160.663247 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.402 (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: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -590.011355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.011355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167982 (E_RNA) where: Base-Base interactions energy: -432.359 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.649 local terms energy: -158.591877 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -585.219383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.219383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.499279 (E_RNA) where: Base-Base interactions energy: -423.851 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.001 local terms energy: -161.647384 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.280 (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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -583.793038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.793038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220701 (E_RNA) where: Base-Base interactions energy: -429.254 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.001 local terms energy: -155.218047 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -571.162469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.162469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.353496 (E_RNA) where: Base-Base interactions energy: -419.024 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.005 local terms energy: -152.325076 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.191 (S_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: 357 Temperature: 1.200000 Total energy: -563.810812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.810812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.161031 (E_RNA) where: Base-Base interactions energy: -422.847 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.443 local terms energy: -140.871094 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -558.067737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.067737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.954670 (E_RNA) where: Base-Base interactions energy: -414.583 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.001 local terms energy: -144.371014 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -556.300800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.300800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.647181 (E_RNA) where: Base-Base interactions energy: -418.487 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.001 local terms energy: -138.159615 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.346 (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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -543.997012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.997012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.361726 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -153.928 Base-Backbone interact. energy: -0.006 local terms energy: -138.268489 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -595.888906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.037999 (E_RNA) where: Base-Base interactions energy: -430.185 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.000 local terms energy: -165.852534 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.149 (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: 10 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -598.429755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.429755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.574406 (E_RNA) where: Base-Base interactions energy: -435.990 where: short stacking energy: -166.893 Base-Backbone interact. energy: -0.001 local terms energy: -162.583981 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -52.832 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -583.956776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.956776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.509962 (E_RNA) where: Base-Base interactions energy: -425.397 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.122 local terms energy: -158.990993 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -51.570 Dist. restrs. and SS energy: 0.553 (S_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: 358 Temperature: 1.050000 Total energy: -585.223804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.223804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.041501 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.292 local terms energy: -167.513501 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -585.235113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.752684 (E_RNA) where: Base-Base interactions energy: -430.233 where: short stacking energy: -168.017 Base-Backbone interact. energy: -0.002 local terms energy: -155.517845 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.518 (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: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -584.742999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.433619 (E_RNA) where: Base-Base interactions energy: -426.453 where: short stacking energy: -161.381 Base-Backbone interact. energy: -0.570 local terms energy: -158.410289 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.691 (S_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: 358 Temperature: 1.200000 Total energy: -564.231242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.231242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552419 (E_RNA) where: Base-Base interactions energy: -416.108 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.280 local terms energy: -148.164131 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -551.898495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.898495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.474632 (E_RNA) where: Base-Base interactions energy: -428.686 where: short stacking energy: -162.579 Base-Backbone interact. energy: -0.035 local terms energy: -123.753860 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.576 (S_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: 358 Temperature: 1.300000 Total energy: -544.869337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.869337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.751851 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.004 local terms energy: -134.300757 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.883 (S_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: -551.615177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.615177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.062845 (E_RNA) where: Base-Base interactions energy: -410.543 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.001 local terms energy: -141.518419 where: bonds (distance) C4'-P energy: -21.422 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.448 (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: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -604.737564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.737564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.878161 (E_RNA) where: Base-Base interactions energy: -446.307 where: short stacking energy: -173.878 Base-Backbone interact. energy: -0.002 local terms energy: -158.569662 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.141 (S_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: 359 Temperature: 0.950000 Total energy: -585.919888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.919888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.226187 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.632 local terms energy: -161.953146 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -596.298898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.298898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.684098 (E_RNA) where: Base-Base interactions energy: -426.733 where: short stacking energy: -162.997 Base-Backbone interact. energy: -0.331 local terms energy: -169.620322 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.385 (S_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: 359 Temperature: 1.050000 Total energy: -586.128024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.128024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.745039 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.002 local terms energy: -156.115009 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -582.315156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.315156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733648 (E_RNA) where: Base-Base interactions energy: -428.647 where: short stacking energy: -163.295 Base-Backbone interact. energy: 0.164 local terms energy: -156.120475 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -576.575956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.575956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.061287 (E_RNA) where: Base-Base interactions energy: -415.925 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.043 local terms energy: -161.093857 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.485 (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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -567.886257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.886257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413485 (E_RNA) where: Base-Base interactions energy: -428.351 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.211 local terms energy: -139.851161 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -46.330 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: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -557.752423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.752423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.447339 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.020 local terms energy: -148.262032 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -549.773769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.773769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.287294 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.050 local terms energy: -137.536692 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.514 (S_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: -519.108692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.108692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.006271 (E_RNA) where: Base-Base interactions energy: -394.020 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.004 local terms energy: -125.981849 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.898 (S_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: 360 Temperature: 0.900000 Total energy: -600.096436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.096436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.478560 (E_RNA) where: Base-Base interactions energy: -432.398 where: short stacking energy: -167.146 Base-Backbone interact. energy: -0.002 local terms energy: -168.078855 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -598.410494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.410494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.557471 (E_RNA) where: Base-Base interactions energy: -431.125 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.001 local terms energy: -167.431573 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.147 (S_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: 360 Temperature: 1.000000 Total energy: -589.435453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.435453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.790525 (E_RNA) where: Base-Base interactions energy: -433.043 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.044 local terms energy: -157.348511 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -583.107790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.107790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.390466 (E_RNA) where: Base-Base interactions energy: -423.772 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.001 local terms energy: -159.617387 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.283 (S_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: 360 Temperature: 1.100000 Total energy: -588.082398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.082398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.338135 (E_RNA) where: Base-Base interactions energy: -432.050 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.239 local terms energy: -156.049252 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.256 (S_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: 360 Temperature: 1.150000 Total energy: -569.436232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.436232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675111 (E_RNA) where: Base-Base interactions energy: -416.891 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.004 local terms energy: -152.780013 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.239 (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: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -570.647899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.647899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.182050 (E_RNA) where: Base-Base interactions energy: -410.579 where: short stacking energy: -157.694 Base-Backbone interact. energy: -0.002 local terms energy: -160.600590 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -52.529 Dist. restrs. and SS energy: 0.534 (S_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: 360 Temperature: 1.250000 Total energy: -546.786485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.786485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383041 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -161.679 Base-Backbone interact. energy: -0.307 local terms energy: -134.892092 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -553.021496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.021496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.837854 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -148.883 Base-Backbone interact. energy: -0.001 local terms energy: -147.582481 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.816 (S_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: -532.777254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.777254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.587292 (E_RNA) where: Base-Base interactions energy: -400.191 where: short stacking energy: -155.723 Base-Backbone interact. energy: -0.002 local terms energy: -133.394726 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -46.360 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: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -602.292598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.292598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.372757 (E_RNA) where: Base-Base interactions energy: -447.482 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.006 local terms energy: -154.884732 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -602.702466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.702466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.220863 (E_RNA) where: Base-Base interactions energy: -430.723 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.000 local terms energy: -172.824140 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -602.696693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.696693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.872684 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -172.921 Base-Backbone interact. energy: -0.157 local terms energy: -169.272121 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.176 (S_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: 361 Temperature: 1.050000 Total energy: -581.941175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.941175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.384861 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -168.457 Base-Backbone interact. energy: -0.001 local terms energy: -156.783740 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.444 (S_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: 361 Temperature: 1.100000 Total energy: -574.002477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.002477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.381577 (E_RNA) where: Base-Base interactions energy: -422.514 where: short stacking energy: -165.650 Base-Backbone interact. energy: -0.004 local terms energy: -151.863112 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -581.184578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.184578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.393071 (E_RNA) where: Base-Base interactions energy: -423.302 where: short stacking energy: -162.060 Base-Backbone interact. energy: 0.821 local terms energy: -158.912464 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -32.652 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -558.156396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.897932 (E_RNA) where: Base-Base interactions energy: -408.581 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.008 local terms energy: -150.308986 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.742 (S_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: 361 Temperature: 1.250000 Total energy: -549.878104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.878104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.027587 (E_RNA) where: Base-Base interactions energy: -410.926 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.003 local terms energy: -139.098893 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -559.961772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.961772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.603658 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.002 local terms energy: -139.235898 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.642 (S_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: -530.779885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.779885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.824584 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -153.438 Base-Backbone interact. energy: 0.434 local terms energy: -128.092555 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -604.325464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.325464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.472834 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -169.940 Base-Backbone interact. energy: 0.088 local terms energy: -165.900572 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.147 (S_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: 362 Temperature: 0.950000 Total energy: -601.764226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.764226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.827299 (E_RNA) where: Base-Base interactions energy: -432.798 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.011 local terms energy: -169.017845 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.063 (S_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: 362 Temperature: 1.000000 Total energy: -592.395748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.395748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568477 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.001 local terms energy: -160.987269 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.173 (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: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -583.860536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.860536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.348084 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.280 local terms energy: -157.202794 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -49.515 Dist. restrs. and SS energy: 0.488 (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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -575.815737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.815737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.907532 (E_RNA) where: Base-Base interactions energy: -419.729 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.033 local terms energy: -156.146284 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.092 (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: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -591.886215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.886215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.181411 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -165.837 Base-Backbone interact. energy: -0.001 local terms energy: -166.687777 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.295 (S_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: 362 Temperature: 1.200000 Total energy: -560.693344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.083629 (E_RNA) where: Base-Base interactions energy: -413.797 where: short stacking energy: -159.934 Base-Backbone interact. energy: -0.404 local terms energy: -147.278582 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -552.529809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.529809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.854357 (E_RNA) where: Base-Base interactions energy: -402.394 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.002 local terms energy: -150.458193 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.325 (S_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: -545.035217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.035217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.489491 (E_RNA) where: Base-Base interactions energy: -404.174 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.019 local terms energy: -141.296357 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -543.294353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.294353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.615910 (E_RNA) where: Base-Base interactions energy: -409.789 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.414 local terms energy: -133.412856 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -607.576123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.576123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.909839 (E_RNA) where: Base-Base interactions energy: -439.583 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.003 local terms energy: -168.323392 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -52.226 Dist. restrs. and SS energy: 0.334 (S_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: 363 Temperature: 0.950000 Total energy: -589.699970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.699970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.432090 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.280 local terms energy: -164.425646 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -588.391602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.391602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.764105 (E_RNA) where: Base-Base interactions energy: -427.735 where: short stacking energy: -165.590 Base-Backbone interact. energy: -0.003 local terms energy: -161.468722 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -578.028287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.028287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.755054 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.406 local terms energy: -154.757846 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.361 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: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -581.055436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.055436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.400513 (E_RNA) where: Base-Base interactions energy: -418.207 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.004 local terms energy: -163.189502 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.345 (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: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -561.634382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.634382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.062229 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.296 local terms energy: -140.271029 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -561.041929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.041929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.876791 (E_RNA) where: Base-Base interactions energy: -407.634 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.006 local terms energy: -154.237236 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.835 (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: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -544.491469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.491469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.899865 (E_RNA) where: Base-Base interactions energy: -405.731 where: short stacking energy: -153.519 Base-Backbone interact. energy: -0.001 local terms energy: -139.875356 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -552.030144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.030144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.651408 (E_RNA) where: Base-Base interactions energy: -411.430 where: short stacking energy: -155.897 Base-Backbone interact. energy: -0.016 local terms energy: -141.205715 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -540.549537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.549537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.026201 (E_RNA) where: Base-Base interactions energy: -401.715 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.001 local terms energy: -139.309465 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -607.460457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.460457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.687001 (E_RNA) where: Base-Base interactions energy: -443.951 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.005 local terms energy: -163.731506 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -32.241 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.227 (S_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: 364 Temperature: 0.950000 Total energy: -585.871938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.871938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.513333 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.011 local terms energy: -158.764878 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -584.454758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.902093 (E_RNA) where: Base-Base interactions energy: -426.506 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.001 local terms energy: -158.395030 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -585.398314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.398314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595390 (E_RNA) where: Base-Base interactions energy: -426.041 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.043 local terms energy: -159.512218 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.197 (S_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: 364 Temperature: 1.100000 Total energy: -579.252370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.252370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.445215 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -162.024 Base-Backbone interact. energy: -0.281 local terms energy: -152.453657 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.193 (S_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: 364 Temperature: 1.150000 Total energy: -553.775606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.775606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.272220 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.011 local terms energy: -140.448485 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -581.257793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.257793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.452579 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -161.275 Base-Backbone interact. energy: -0.044 local terms energy: -164.643523 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.195 (S_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: 364 Temperature: 1.250000 Total energy: -551.624288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.624288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.232761 (E_RNA) where: Base-Base interactions energy: -399.781 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.156 local terms energy: -152.902549 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -538.931173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.931173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.347844 (E_RNA) where: Base-Base interactions energy: -403.128 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.051 local terms energy: -136.168598 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -546.374433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.374433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.748093 (E_RNA) where: Base-Base interactions energy: -411.379 where: short stacking energy: -160.606 Base-Backbone interact. energy: 0.001 local terms energy: -135.369967 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.374 (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: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -599.167617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.167617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450283 (E_RNA) where: Base-Base interactions energy: -429.965 where: short stacking energy: -168.369 Base-Backbone interact. energy: -0.282 local terms energy: -169.204007 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -603.236626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.236626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.404293 (E_RNA) where: Base-Base interactions energy: -433.822 where: short stacking energy: -163.627 Base-Backbone interact. energy: -0.001 local terms energy: -169.581712 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.168 (S_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: 365 Temperature: 1.000000 Total energy: -587.838417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.012031 (E_RNA) where: Base-Base interactions energy: -427.056 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.001 local terms energy: -160.954725 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -583.078920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.078920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.357888 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -170.789 Base-Backbone interact. energy: -0.004 local terms energy: -149.518767 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.279 (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: 365 Temperature: 1.100000 Total energy: -573.503299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.503299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151349 (E_RNA) where: Base-Base interactions energy: -415.849 where: short stacking energy: -162.566 Base-Backbone interact. energy: -0.271 local terms energy: -158.031494 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.648 (S_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: 365 Temperature: 1.150000 Total energy: -562.623116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.623116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.190145 (E_RNA) where: Base-Base interactions energy: -423.078 where: short stacking energy: -162.521 Base-Backbone interact. energy: 0.021 local terms energy: -140.133392 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -567.964763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.964763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.163967 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -157.890 Base-Backbone interact. energy: 0.194 local terms energy: -150.905351 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.199 (S_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: -548.422035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.422035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.131281 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.332 local terms energy: -136.492629 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -545.056687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.651055 (E_RNA) where: Base-Base interactions energy: -403.900 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.003 local terms energy: -141.747729 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -543.744822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.972690 (E_RNA) where: Base-Base interactions energy: -409.837 where: short stacking energy: -160.843 Base-Backbone interact. energy: -0.240 local terms energy: -134.895735 where: bonds (distance) C4'-P energy: -13.169 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -598.725929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.725929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829128 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.001 local terms energy: -167.124476 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -599.321974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.321974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.113150 (E_RNA) where: Base-Base interactions energy: -432.538 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.124 local terms energy: -167.450683 where: bonds (distance) C4'-P energy: -32.616 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.791 (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: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -581.157522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.157522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579011 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.575 local terms energy: -152.701946 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.421 (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: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -576.499100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.499100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.832440 (E_RNA) where: Base-Base interactions energy: -427.623 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.001 local terms energy: -149.208130 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -575.940359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.940359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.604824 (E_RNA) where: Base-Base interactions energy: -421.616 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.006 local terms energy: -155.557146 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -564.841609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.841609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.976688 (E_RNA) where: Base-Base interactions energy: -418.914 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.021 local terms energy: -146.041237 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.135 (S_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: 366 Temperature: 1.200000 Total energy: -546.029677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.029677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.610275 (E_RNA) where: Base-Base interactions energy: -403.915 where: short stacking energy: -145.598 Base-Backbone interact. energy: -0.037 local terms energy: -142.657985 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -545.408810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.408810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.954195 (E_RNA) where: Base-Base interactions energy: -398.138 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.156 local terms energy: -147.660153 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.545 (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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -544.672555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.672555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.046214 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.000 local terms energy: -147.776755 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -545.376294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.376294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.763570 (E_RNA) where: Base-Base interactions energy: -404.231 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.022 local terms energy: -141.510509 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -600.557106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.557106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.709148 (E_RNA) where: Base-Base interactions energy: -434.957 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.001 local terms energy: -165.751423 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.152 (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: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -597.221158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.221158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.353567 (E_RNA) where: Base-Base interactions energy: -443.133 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.001 local terms energy: -154.219847 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.132 (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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -589.632527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.632527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.863127 (E_RNA) where: Base-Base interactions energy: -426.681 where: short stacking energy: -160.034 Base-Backbone interact. energy: -0.007 local terms energy: -163.175635 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.231 (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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -576.484539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.484539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.698297 (E_RNA) where: Base-Base interactions energy: -431.200 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.006 local terms energy: -145.606350 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -575.146922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.146922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.410650 (E_RNA) where: Base-Base interactions energy: -428.406 where: short stacking energy: -166.968 Base-Backbone interact. energy: -0.012 local terms energy: -150.948018 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.955 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -567.715461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.715461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.143881 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.036 local terms energy: -150.113684 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: 0.428 (S_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: 367 Temperature: 1.200000 Total energy: -567.628964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.628964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.056306 (E_RNA) where: Base-Base interactions energy: -415.211 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.003 local terms energy: -152.963171 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -558.785815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.988575 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.301 local terms energy: -148.731123 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -541.950268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.950268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.147087 (E_RNA) where: Base-Base interactions energy: -408.368 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.003 local terms energy: -134.207181 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -545.431713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.431713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.990606 (E_RNA) where: Base-Base interactions energy: -405.611 where: short stacking energy: -155.283 Base-Backbone interact. energy: -0.003 local terms energy: -140.376619 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.559 (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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -605.763027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.850449 (E_RNA) where: Base-Base interactions energy: -441.836 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.000 local terms energy: -164.014518 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.087 (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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -600.520710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.520710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.694002 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -175.883 Base-Backbone interact. energy: -0.000 local terms energy: -158.087098 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.173 (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: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -587.491589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.491589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741469 (E_RNA) where: Base-Base interactions energy: -430.937 where: short stacking energy: -170.629 Base-Backbone interact. energy: -0.002 local terms energy: -157.975094 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -580.327201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.327201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753491 (E_RNA) where: Base-Base interactions energy: -428.023 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.123 local terms energy: -152.608175 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.426 (S_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: 368 Temperature: 1.100000 Total energy: -572.992162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.187560 (E_RNA) where: Base-Base interactions energy: -421.940 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.014 local terms energy: -151.233346 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -570.188944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.188944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.493027 (E_RNA) where: Base-Base interactions energy: -418.228 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.001 local terms energy: -152.263320 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.304 (S_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: 368 Temperature: 1.200000 Total energy: -561.574853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.574853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928911 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.028 local terms energy: -141.356614 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -545.657613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.657613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.313769 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -153.271 Base-Backbone interact. energy: -0.897 local terms energy: -137.901812 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -555.674974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.674974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.553837 (E_RNA) where: Base-Base interactions energy: -414.589 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.129 local terms energy: -141.836034 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -535.532276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.532276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.071575 (E_RNA) where: Base-Base interactions energy: -396.160 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.044 local terms energy: -139.868168 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -599.839599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.839599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.364209 (E_RNA) where: Base-Base interactions energy: -435.801 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.001 local terms energy: -164.562245 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.426 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -592.381771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.381771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.604339 (E_RNA) where: Base-Base interactions energy: -444.522 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.075 local terms energy: -148.778470 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -597.564565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.564565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.123579 (E_RNA) where: Base-Base interactions energy: -438.594 where: short stacking energy: -170.925 Base-Backbone interact. energy: -0.123 local terms energy: -159.406512 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.559 (S_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: 369 Temperature: 1.050000 Total energy: -580.264260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.521949 (E_RNA) where: Base-Base interactions energy: -423.818 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.001 local terms energy: -156.702496 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.258 (S_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: 369 Temperature: 1.100000 Total energy: -575.274083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.274083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.894698 (E_RNA) where: Base-Base interactions energy: -421.863 where: short stacking energy: -163.595 Base-Backbone interact. energy: -0.000 local terms energy: -154.030984 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.621 (S_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: 369 Temperature: 1.150000 Total energy: -566.908817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.369340 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.612 local terms energy: -147.725490 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -561.585638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.585638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.956200 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.005 local terms energy: -145.212221 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -554.379540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.379540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.848893 (E_RNA) where: Base-Base interactions energy: -418.879 where: short stacking energy: -161.717 Base-Backbone interact. energy: -0.002 local terms energy: -135.967941 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.469 (S_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: 369 Temperature: 1.300000 Total energy: -540.642087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.642087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.825151 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.002 local terms energy: -133.268523 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.183 (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: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -544.434030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.434030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.036942 (E_RNA) where: Base-Base interactions energy: -400.193 where: short stacking energy: -152.555 Base-Backbone interact. energy: -0.001 local terms energy: -146.419078 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -598.565422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.565422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.881391 (E_RNA) where: Base-Base interactions energy: -443.525 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.170 local terms energy: -155.187190 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -601.322810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.322810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527524 (E_RNA) where: Base-Base interactions energy: -435.854 where: short stacking energy: -173.351 Base-Backbone interact. energy: -0.001 local terms energy: -165.673296 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -51.672 Dist. restrs. and SS energy: 0.205 (S_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: 370 Temperature: 1.000000 Total energy: -588.616445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.616445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.337031 (E_RNA) where: Base-Base interactions energy: -428.215 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.001 local terms energy: -161.120381 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.721 (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: 370 Temperature: 1.050000 Total energy: -569.922253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.230023 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -168.591 Base-Backbone interact. energy: -0.167 local terms energy: -140.249958 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.308 (S_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: 370 Temperature: 1.100000 Total energy: -580.401552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.401552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.547007 (E_RNA) where: Base-Base interactions energy: -425.271 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.582 local terms energy: -154.770443 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -573.483117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.483117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649325 (E_RNA) where: Base-Base interactions energy: -422.137 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.418 local terms energy: -153.026815 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.933 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -562.593008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.593008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.968103 (E_RNA) where: Base-Base interactions energy: -416.215 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.001 local terms energy: -146.751653 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -563.326607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.326607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.657453 (E_RNA) where: Base-Base interactions energy: -420.261 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.001 local terms energy: -143.394958 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.331 (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: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -545.773928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.773928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260027 (E_RNA) where: Base-Base interactions energy: -402.806 where: short stacking energy: -157.783 Base-Backbone interact. energy: -0.009 local terms energy: -144.252982 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -543.533810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.924109 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.006 local terms energy: -126.812367 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -598.112741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.301637 (E_RNA) where: Base-Base interactions energy: -434.615 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.002 local terms energy: -163.685181 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.189 (S_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: 371 Temperature: 0.950000 Total energy: -590.921501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.921501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.029542 (E_RNA) where: Base-Base interactions energy: -435.610 where: short stacking energy: -168.635 Base-Backbone interact. energy: -0.024 local terms energy: -155.395563 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -50.936 Dist. restrs. and SS energy: 0.108 (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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -584.636049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.636049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.475281 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.001 local terms energy: -159.787355 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.839 (S_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: -580.462904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905741 (E_RNA) where: Base-Base interactions energy: -433.265 where: short stacking energy: -168.027 Base-Backbone interact. energy: 1.113 local terms energy: -148.753751 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.443 (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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -571.636883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.636883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.839095 (E_RNA) where: Base-Base interactions energy: -414.226 where: short stacking energy: -163.463 Base-Backbone interact. energy: -0.430 local terms energy: -157.182534 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.202 (S_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: 371 Temperature: 1.150000 Total energy: -570.913827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.913827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217158 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.156 local terms energy: -156.391826 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -570.556163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.556163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.770065 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -158.717 Base-Backbone interact. energy: -0.002 local terms energy: -148.458620 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -569.545678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.545678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.842226 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.013 local terms energy: -155.102831 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -550.866215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.866215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.540362 (E_RNA) where: Base-Base interactions energy: -409.143 where: short stacking energy: -167.244 Base-Backbone interact. energy: -0.001 local terms energy: -142.396841 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.674 (S_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: -532.471479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.471479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.126319 (E_RNA) where: Base-Base interactions energy: -391.744 where: short stacking energy: -154.973 Base-Backbone interact. energy: -0.488 local terms energy: -141.894438 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -599.027998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.027998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.747501 (E_RNA) where: Base-Base interactions energy: -434.593 where: short stacking energy: -170.763 Base-Backbone interact. energy: -0.295 local terms energy: -164.859278 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -601.459822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.459822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694270 (E_RNA) where: Base-Base interactions energy: -440.749 where: short stacking energy: -170.772 Base-Backbone interact. energy: -0.003 local terms energy: -160.942519 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -593.548972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.761645 (E_RNA) where: Base-Base interactions energy: -433.182 where: short stacking energy: -165.401 Base-Backbone interact. energy: -0.000 local terms energy: -161.155553 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -583.300974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.300974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.683028 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.575 local terms energy: -158.833607 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.382 (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: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -565.212922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.212922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.515133 (E_RNA) where: Base-Base interactions energy: -420.069 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.284 local terms energy: -145.161988 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.302 (S_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: 372 Temperature: 1.150000 Total energy: -571.393301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.393301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782363 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.013 local terms energy: -160.375485 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.389 (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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -569.748582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.748582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.203948 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.609 local terms energy: -162.317341 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -565.187249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.584579 (E_RNA) where: Base-Base interactions energy: -410.101 where: short stacking energy: -158.346 Base-Backbone interact. energy: -0.002 local terms energy: -155.482126 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -534.625917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.625917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.004605 (E_RNA) where: Base-Base interactions energy: -417.188 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.004 local terms energy: -117.813464 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -7.565 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.379 (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: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -544.434820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.434820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.159540 (E_RNA) where: Base-Base interactions energy: -409.419 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.003 local terms energy: -135.737575 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.725 (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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -596.981863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.981863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.118071 (E_RNA) where: Base-Base interactions energy: -434.561 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.123 local terms energy: -162.434134 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.136 (S_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: 373 Temperature: 0.950000 Total energy: -588.088532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.088532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.686576 (E_RNA) where: Base-Base interactions energy: -429.231 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.122 local terms energy: -159.785013 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -590.268154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.268154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.417804 (E_RNA) where: Base-Base interactions energy: -432.721 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.493 local terms energy: -157.204136 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.150 (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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -589.304306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.079954 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.041 local terms energy: -164.491690 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.776 (S_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: 373 Temperature: 1.100000 Total energy: -572.189523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.189523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.106216 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -162.333 Base-Backbone interact. energy: -0.212 local terms energy: -150.635463 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.917 (S_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: 373 Temperature: 1.150000 Total energy: -576.853382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.853382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.057449 (E_RNA) where: Base-Base interactions energy: -419.159 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.003 local terms energy: -157.895431 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.204 (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: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -573.151653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.151653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.704999 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.223 local terms energy: -148.698813 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -552.028096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.028096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.472729 (E_RNA) where: Base-Base interactions energy: -407.727 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.044 local terms energy: -144.702419 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -535.108224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.108224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.361176 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.008 local terms energy: -133.116271 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -44.231 Dist. restrs. and SS energy: 0.253 (S_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: -541.420480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.420480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.197813 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.002 local terms energy: -137.269394 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -606.353250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.353250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.495512 (E_RNA) where: Base-Base interactions energy: -436.935 where: short stacking energy: -166.799 Base-Backbone interact. energy: -0.001 local terms energy: -169.559209 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -35.390 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -596.410197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.410197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.476387 (E_RNA) where: Base-Base interactions energy: -433.312 where: short stacking energy: -171.220 Base-Backbone interact. energy: -0.058 local terms energy: -163.106393 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.066 (S_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: -595.963522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.963522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.273407 (E_RNA) where: Base-Base interactions energy: -430.641 where: short stacking energy: -170.217 Base-Backbone interact. energy: -0.001 local terms energy: -165.631858 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.310 (S_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: 374 Temperature: 1.050000 Total energy: -580.903233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.011846 (E_RNA) where: Base-Base interactions energy: -431.030 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.408 local terms energy: -149.574607 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.109 (S_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: 374 Temperature: 1.100000 Total energy: -587.594928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.594928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.894000 (E_RNA) where: Base-Base interactions energy: -431.101 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.299 local terms energy: -156.494206 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.299 (S_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: 374 Temperature: 1.150000 Total energy: -577.705904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.705904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331119 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -171.993 Base-Backbone interact. energy: -0.008 local terms energy: -154.122499 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 0.625 (S_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: 374 Temperature: 1.200000 Total energy: -564.407394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.407394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.510279 (E_RNA) where: Base-Base interactions energy: -414.919 where: short stacking energy: -156.982 Base-Backbone interact. energy: -0.041 local terms energy: -150.550166 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 1.103 (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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -553.806047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.806047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.266681 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -165.400 Base-Backbone interact. energy: -0.002 local terms energy: -140.310812 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -50.149 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -537.260032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.260032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.947309 (E_RNA) where: Base-Base interactions energy: -392.458 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.005 local terms energy: -145.483962 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -31.604 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -540.433574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.433574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.744949 (E_RNA) where: Base-Base interactions energy: -400.787 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.026 local terms energy: -139.931578 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -609.352286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.352286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.603836 (E_RNA) where: Base-Base interactions energy: -436.646 where: short stacking energy: -164.722 Base-Backbone interact. energy: -0.002 local terms energy: -172.955858 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.252 (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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -593.617527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.979163 (E_RNA) where: Base-Base interactions energy: -430.040 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.002 local terms energy: -163.936794 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.362 (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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -583.567234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.567234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.785714 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.574 local terms energy: -156.019381 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -577.876849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.876849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935979 (E_RNA) where: Base-Base interactions energy: -423.942 where: short stacking energy: -166.287 Base-Backbone interact. energy: -0.001 local terms energy: -153.993613 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.059 (S_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: 375 Temperature: 1.100000 Total energy: -575.529359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.529359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.969398 (E_RNA) where: Base-Base interactions energy: -422.749 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.124 local terms energy: -153.095455 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.440 (S_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: 375 Temperature: 1.150000 Total energy: -571.427006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.427006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.788448 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.289 local terms energy: -150.670731 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.361 (S_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: 375 Temperature: 1.200000 Total energy: -580.874419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.874419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.119805 (E_RNA) where: Base-Base interactions energy: -430.542 where: short stacking energy: -168.145 Base-Backbone interact. energy: -0.000 local terms energy: -150.577348 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -565.014515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.014515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.656581 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.412 local terms energy: -151.622206 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.642 (S_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: 375 Temperature: 1.300000 Total energy: -539.473787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.473787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.865512 (E_RNA) where: Base-Base interactions energy: -410.362 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.609 local terms energy: -128.894305 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.392 (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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -524.951072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.951072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.131048 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.010 local terms energy: -125.065315 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -603.230085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.230085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.715311 (E_RNA) where: Base-Base interactions energy: -438.049 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.001 local terms energy: -165.665224 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.485 (S_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: 376 Temperature: 0.950000 Total energy: -588.747248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.747248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.045783 (E_RNA) where: Base-Base interactions energy: -422.876 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.004 local terms energy: -166.165817 where: bonds (distance) C4'-P energy: -30.625 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -586.739530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.739530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.015402 (E_RNA) where: Base-Base interactions energy: -424.042 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.280 local terms energy: -162.693228 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.276 (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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -581.335437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629926 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -166.104 Base-Backbone interact. energy: -0.010 local terms energy: -152.426287 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -580.354990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.354990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.166332 (E_RNA) where: Base-Base interactions energy: -422.162 where: short stacking energy: -163.045 Base-Backbone interact. energy: -0.001 local terms energy: -159.003215 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.811 (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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -573.720666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.720666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.100577 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.216 local terms energy: -157.441119 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -560.900552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.900552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.046430 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.036 local terms energy: -138.628880 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.146 (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: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -567.394738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.544671 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -162.037 Base-Backbone interact. energy: -0.001 local terms energy: -148.693224 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: 0.150 (S_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: 376 Temperature: 1.300000 Total energy: -555.941630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.941630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.930385 (E_RNA) where: Base-Base interactions energy: -404.601 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.001 local terms energy: -152.328331 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -525.678688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.678688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.576809 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -158.987 Base-Backbone interact. energy: -0.077 local terms energy: -119.192541 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -4.877 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -597.683223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.683223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.903460 (E_RNA) where: Base-Base interactions energy: -440.788 where: short stacking energy: -171.300 Base-Backbone interact. energy: -0.211 local terms energy: -156.904591 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.220 (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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -604.667321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.905028 (E_RNA) where: Base-Base interactions energy: -436.076 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.041 local terms energy: -168.787600 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.238 (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: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -592.651744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.651744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.696909 (E_RNA) where: Base-Base interactions energy: -435.576 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.000 local terms energy: -157.120204 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -580.410922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.410922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.522075 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.001 local terms energy: -151.708608 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.111 (S_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: 377 Temperature: 1.100000 Total energy: -575.867434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.867434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444362 (E_RNA) where: Base-Base interactions energy: -423.091 where: short stacking energy: -161.908 Base-Backbone interact. energy: -0.001 local terms energy: -153.352867 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.577 (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: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -566.335379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.335379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.535151 (E_RNA) where: Base-Base interactions energy: -411.367 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.003 local terms energy: -155.165777 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -45.317 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -565.734261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.734261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081535 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.001 local terms energy: -142.990699 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -551.233111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.233111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757471 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.000 local terms energy: -145.659013 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -548.346034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.346034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.572484 (E_RNA) where: Base-Base interactions energy: -403.023 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.288 local terms energy: -145.261429 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -552.824910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.824910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.436224 (E_RNA) where: Base-Base interactions energy: -408.036 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.211 local terms energy: -145.188890 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.611 (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: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -593.737867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.737867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.878102 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.001 local terms energy: -161.917469 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -595.436513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.501662 (E_RNA) where: Base-Base interactions energy: -442.811 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.041 local terms energy: -152.649422 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.065 (S_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: 378 Temperature: 1.000000 Total energy: -597.169296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.169296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.720262 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -170.539 Base-Backbone interact. energy: -0.486 local terms energy: -166.472796 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -583.531664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.531664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.587103 (E_RNA) where: Base-Base interactions energy: -420.158 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.324 local terms energy: -163.105430 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -573.083024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.083024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394718 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.009 local terms energy: -158.787617 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.312 (S_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: 378 Temperature: 1.150000 Total energy: -569.423119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.423119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822887 (E_RNA) where: Base-Base interactions energy: -412.307 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.021 local terms energy: -157.494659 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -560.414684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.414684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865479 (E_RNA) where: Base-Base interactions energy: -416.193 where: short stacking energy: -159.587 Base-Backbone interact. energy: -0.001 local terms energy: -144.837574 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -574.754700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.754700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.082407 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.000 local terms energy: -152.996699 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -542.054584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.054584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.518091 (E_RNA) where: Base-Base interactions energy: -400.775 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.005 local terms energy: -141.738370 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -48.464 Dist. restrs. and SS energy: 0.464 (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: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -534.619489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.619489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.348523 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -148.197 Base-Backbone interact. energy: 0.633 local terms energy: -132.876822 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -601.145478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.145478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.433442 (E_RNA) where: Base-Base interactions energy: -435.716 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.003 local terms energy: -165.715203 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -592.448849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.448849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.755981 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -170.822 Base-Backbone interact. energy: -0.281 local terms energy: -153.107247 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.307 (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: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -588.596476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.596476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.767822 (E_RNA) where: Base-Base interactions energy: -430.075 where: short stacking energy: -167.810 Base-Backbone interact. energy: -0.241 local terms energy: -158.451699 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.171 (S_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: 379 Temperature: 1.050000 Total energy: -575.626565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.063186 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.575 local terms energy: -152.966139 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.437 (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: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -581.333329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.333329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950880 (E_RNA) where: Base-Base interactions energy: -428.726 where: short stacking energy: -168.419 Base-Backbone interact. energy: -0.041 local terms energy: -153.942243 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -50.144 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -573.342277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.342277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.584165 (E_RNA) where: Base-Base interactions energy: -422.467 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.003 local terms energy: -151.114094 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.242 (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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -560.175500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.175500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.682114 (E_RNA) where: Base-Base interactions energy: -417.159 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.005 local terms energy: -143.518739 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.507 (S_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: 379 Temperature: 1.250000 Total energy: -562.248754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.248754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.428223 (E_RNA) where: Base-Base interactions energy: -411.491 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.004 local terms energy: -150.933420 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -544.213090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.213090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.516747 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.001 local terms energy: -135.692991 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.304 (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: 379 Temperature: 1.350000 Total energy: -543.623460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.623460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.907966 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.001 local terms energy: -127.778802 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.285 (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: 5 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -596.895306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.730014 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -172.191 Base-Backbone interact. energy: -0.437 local terms energy: -161.960376 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 0.835 (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: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -592.341930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.341930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.612383 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.001 local terms energy: -155.537357 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -584.620082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.963447 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -163.136 Base-Backbone interact. energy: -0.165 local terms energy: -160.145585 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -46.804 Dist. restrs. and SS energy: 0.343 (S_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: 380 Temperature: 1.050000 Total energy: -585.364524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.364524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.493098 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -166.449 Base-Backbone interact. energy: 0.298 local terms energy: -152.703394 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.129 (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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -575.910937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.910937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.314776 (E_RNA) where: Base-Base interactions energy: -424.759 where: short stacking energy: -167.162 Base-Backbone interact. energy: -0.158 local terms energy: -152.400254 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -570.974973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.247657 (E_RNA) where: Base-Base interactions energy: -425.937 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.002 local terms energy: -145.308867 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.273 (S_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: 380 Temperature: 1.200000 Total energy: -561.918626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.918626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.461699 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.004 local terms energy: -156.047863 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -552.664363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.664363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.866144 (E_RNA) where: Base-Base interactions energy: -405.655 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.001 local terms energy: -147.209653 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.202 (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: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -544.830511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.830511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.883038 (E_RNA) where: Base-Base interactions energy: -409.983 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.794 local terms energy: -135.105524 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -538.879299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.879299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.501729 (E_RNA) where: Base-Base interactions energy: -399.209 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.575 local terms energy: -139.717629 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.622 (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: 5 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -604.465548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.465548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.567074 (E_RNA) where: Base-Base interactions energy: -440.094 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.042 local terms energy: -164.430994 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -586.504281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.504281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.630012 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -164.299 Base-Backbone interact. energy: -0.046 local terms energy: -155.965410 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.126 (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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -582.009661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.216806 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.001 local terms energy: -152.967970 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -591.169572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.169572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.371534 (E_RNA) where: Base-Base interactions energy: -428.974 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.001 local terms energy: -162.396794 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.202 (S_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: -573.725585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.725585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.281546 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.164 local terms energy: -161.684943 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.556 (S_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: 381 Temperature: 1.150000 Total energy: -577.506108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.506108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.373382 (E_RNA) where: Base-Base interactions energy: -419.718 where: short stacking energy: -167.275 Base-Backbone interact. energy: -0.002 local terms energy: -158.824077 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -579.189111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.189111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.413684 (E_RNA) where: Base-Base interactions energy: -431.175 where: short stacking energy: -165.820 Base-Backbone interact. energy: -0.158 local terms energy: -148.340353 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -546.290405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.290405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.534263 (E_RNA) where: Base-Base interactions energy: -421.941 where: short stacking energy: -164.707 Base-Backbone interact. energy: -0.006 local terms energy: -124.586802 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 0.244 (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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -548.400192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.400192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.730298 (E_RNA) where: Base-Base interactions energy: -405.099 where: short stacking energy: -152.096 Base-Backbone interact. energy: 1.132 local terms energy: -144.981479 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -539.359923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.359923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.893617 (E_RNA) where: Base-Base interactions energy: -402.276 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.001 local terms energy: -137.616037 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.534 (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: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -611.495230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.495230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.634460 (E_RNA) where: Base-Base interactions energy: -441.381 where: short stacking energy: -173.210 Base-Backbone interact. energy: -0.158 local terms energy: -170.095311 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -52.429 Dist. restrs. and SS energy: 0.139 (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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -598.072708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.072708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.641698 (E_RNA) where: Base-Base interactions energy: -439.080 where: short stacking energy: -170.954 Base-Backbone interact. energy: -0.125 local terms energy: -160.165069 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -599.366717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.366717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.716028 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -173.963 Base-Backbone interact. energy: -0.255 local terms energy: -161.072753 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.349 (S_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: 382 Temperature: 1.050000 Total energy: -568.744808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.120360 (E_RNA) where: Base-Base interactions energy: -417.722 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.001 local terms energy: -151.397031 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.376 (S_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: 382 Temperature: 1.100000 Total energy: -574.006032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.006032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.619973 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.004 local terms energy: -156.174114 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -567.318933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.318933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467329 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -157.710 Base-Backbone interact. energy: -0.011 local terms energy: -146.714042 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.148 (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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -560.997028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.997028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.900847 (E_RNA) where: Base-Base interactions energy: -411.031 where: short stacking energy: -160.679 Base-Backbone interact. energy: -0.279 local terms energy: -150.590444 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.904 (S_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: 382 Temperature: 1.250000 Total energy: -547.065515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.065515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.478542 (E_RNA) where: Base-Base interactions energy: -414.774 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.008 local terms energy: -132.696829 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -543.448267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.448267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.024023 (E_RNA) where: Base-Base interactions energy: -413.726 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.003 local terms energy: -130.294909 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.576 (S_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: 382 Temperature: 1.350000 Total energy: -526.791874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.791874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.473823 (E_RNA) where: Base-Base interactions energy: -387.372 where: short stacking energy: -148.024 Base-Backbone interact. energy: 1.499 local terms energy: -141.600450 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -49.837 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -597.494922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.494922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834305 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.579 local terms energy: -164.270132 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. 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: -602.622156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.622156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.745539 (E_RNA) where: Base-Base interactions energy: -439.156 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.000 local terms energy: -163.589373 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.123 (S_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: 383 Temperature: 1.000000 Total energy: -591.150979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.150979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.294435 (E_RNA) where: Base-Base interactions energy: -435.272 where: short stacking energy: -168.063 Base-Backbone interact. energy: -0.001 local terms energy: -156.021674 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.143 (S_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: 383 Temperature: 1.050000 Total energy: -584.605596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.605596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.772081 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.001 local terms energy: -158.697985 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -52.624 Dist. restrs. and SS energy: 0.166 (S_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: 383 Temperature: 1.100000 Total energy: -575.298825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.298825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.697015 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.008 local terms energy: -149.467766 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.398 (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: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -567.402575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.402575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861499 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.019 local terms energy: -144.328697 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.459 (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: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -562.396140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.396140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.760982 (E_RNA) where: Base-Base interactions energy: -414.691 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.239 local terms energy: -147.831582 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.365 (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: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -549.963678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.421770 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.002 local terms energy: -147.254326 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -545.074640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.074640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.444648 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -146.927 Base-Backbone interact. energy: 0.927 local terms energy: -143.394688 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.370 (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: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -532.786557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.786557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.749520 (E_RNA) where: Base-Base interactions energy: -402.921 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.019 local terms energy: -130.809723 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -49.516 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: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -606.879033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.879033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.971973 (E_RNA) where: Base-Base interactions energy: -442.090 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.003 local terms energy: -164.879264 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.093 (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: 384 Temperature: 0.950000 Total energy: -598.122035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.585665 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.015 local terms energy: -160.528360 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.464 (S_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: 384 Temperature: 1.000000 Total energy: -594.413545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.413545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.688760 (E_RNA) where: Base-Base interactions energy: -431.638 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.001 local terms energy: -163.050354 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. 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: -579.210982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.210982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.388098 (E_RNA) where: Base-Base interactions energy: -436.308 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.001 local terms energy: -143.078427 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.177 (S_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: 384 Temperature: 1.100000 Total energy: -570.441944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236863 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.324 local terms energy: -155.052758 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -571.343619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.680365 (E_RNA) where: Base-Base interactions energy: -418.177 where: short stacking energy: -162.856 Base-Backbone interact. energy: -0.292 local terms energy: -153.211887 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.337 (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: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -561.463589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.463589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606377 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.124 local terms energy: -139.436769 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.143 (S_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: 384 Temperature: 1.250000 Total energy: -539.253347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.253347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.610837 (E_RNA) where: Base-Base interactions energy: -395.842 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.001 local terms energy: -143.768488 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.357 (S_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: 384 Temperature: 1.300000 Total energy: -519.336836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.336836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.250828 (E_RNA) where: Base-Base interactions energy: -396.149 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.509 local terms energy: -124.697665 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -44.699 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -544.895156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.895156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.965845 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.001 local terms energy: -145.451921 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -48.442 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -604.846368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.846368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351114 (E_RNA) where: Base-Base interactions energy: -441.038 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.002 local terms energy: -164.310661 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. 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: -599.676831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.676831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.849892 (E_RNA) where: Base-Base interactions energy: -436.222 where: short stacking energy: -169.991 Base-Backbone interact. energy: -0.001 local terms energy: -163.627379 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.173 (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: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -585.212350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.212350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.275410 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.001 local terms energy: -151.941130 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.063 (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: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -570.192657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.192657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.638562 (E_RNA) where: Base-Base interactions energy: -417.220 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.129 local terms energy: -153.289093 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. 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: -574.388262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.388262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604344 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.436 local terms energy: -149.138528 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -50.716 Dist. restrs. and SS energy: 0.216 (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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -572.812662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.812662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.132381 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.290 local terms energy: -162.454311 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.320 (S_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: 385 Temperature: 1.200000 Total energy: -559.696958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.696958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.352959 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.002 local terms energy: -146.073599 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.656 (S_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: 385 Temperature: 1.250000 Total energy: -510.402449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.402449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.358097 (E_RNA) where: Base-Base interactions energy: -379.869 where: short stacking energy: -125.831 Base-Backbone interact. energy: 0.410 local terms energy: -131.899002 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.956 (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: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -544.680555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.680555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262903 (E_RNA) where: Base-Base interactions energy: -411.942 where: short stacking energy: -155.792 Base-Backbone interact. energy: -0.002 local terms energy: -133.319498 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -47.304 Dist. restrs. and SS energy: 0.582 (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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -541.376332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.376332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.765329 (E_RNA) where: Base-Base interactions energy: -402.767 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.018 local terms energy: -138.979612 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.389 (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: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -598.365037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.365037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428131 (E_RNA) where: Base-Base interactions energy: -440.856 where: short stacking energy: -170.162 Base-Backbone interact. energy: -0.591 local terms energy: -156.980335 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -595.722205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.722205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.924655 (E_RNA) where: Base-Base interactions energy: -435.839 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.001 local terms energy: -160.084217 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.202 (S_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: 386 Temperature: 1.000000 Total energy: -576.399356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.399356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.071090 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.003 local terms energy: -152.145357 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.672 (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: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -574.920900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.920900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.173088 (E_RNA) where: Base-Base interactions energy: -421.564 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.001 local terms energy: -153.608322 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.252 (S_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: 386 Temperature: 1.100000 Total energy: -579.381215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.381215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.598493 (E_RNA) where: Base-Base interactions energy: -428.001 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.000 local terms energy: -151.597292 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.217 (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: 386 Temperature: 1.150000 Total energy: -574.334982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.509296 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.222 local terms energy: -157.698884 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.174 (S_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: 386 Temperature: 1.200000 Total energy: -568.951892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.951892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204299 (E_RNA) where: Base-Base interactions energy: -416.098 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.280 local terms energy: -152.826388 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -533.795935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.795935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.182558 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.001 local terms energy: -137.084555 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -547.908260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.908260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.340064 (E_RNA) where: Base-Base interactions energy: -400.935 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.011 local terms energy: -147.394581 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.432 (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: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -542.206867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.206867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.907118 (E_RNA) where: Base-Base interactions energy: -396.642 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.005 local terms energy: -146.260698 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.700 (S_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: 387 Temperature: 0.900000 Total energy: -603.868183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.868183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.459786 (E_RNA) where: Base-Base interactions energy: -438.661 where: short stacking energy: -173.317 Base-Backbone interact. energy: -0.314 local terms energy: -165.484887 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.592 (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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -603.599674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.599674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.664139 (E_RNA) where: Base-Base interactions energy: -438.776 where: short stacking energy: -167.269 Base-Backbone interact. energy: 0.222 local terms energy: -165.110005 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -582.599603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.599603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.775884 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -169.261 Base-Backbone interact. energy: -0.000 local terms energy: -151.140136 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.409 Dist. restrs. and SS energy: 0.176 (S_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: 387 Temperature: 1.050000 Total energy: -592.356203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.356203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864713 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.022327 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.509 (S_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: 387 Temperature: 1.100000 Total energy: -561.335300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.335300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944093 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -154.942 Base-Backbone interact. energy: -0.247 local terms energy: -147.518900 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.609 (S_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: 387 Temperature: 1.150000 Total energy: -573.724583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.724583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.070609 (E_RNA) where: Base-Base interactions energy: -421.205 where: short stacking energy: -160.716 Base-Backbone interact. energy: -0.361 local terms energy: -152.504190 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.346 (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: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -569.174328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.174328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.810171 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.000 local terms energy: -154.431138 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -556.602282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.602282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.923901 (E_RNA) where: Base-Base interactions energy: -416.809 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.577 local terms energy: -139.537685 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -542.683610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.683610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.040277 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.001 local terms energy: -133.463896 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -46.550 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -544.578653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.578653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.077449 (E_RNA) where: Base-Base interactions energy: -405.332 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.134 local terms energy: -139.611217 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -591.230785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.581379 (E_RNA) where: Base-Base interactions energy: -431.665 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.804 local terms energy: -159.112329 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. 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: -603.822651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.822651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.218126 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -173.439 Base-Backbone interact. energy: -0.043 local terms energy: -166.514145 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 0.395 (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: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -592.262404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.262404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.523955 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.001 local terms energy: -163.980488 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -584.294937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.587637 (E_RNA) where: Base-Base interactions energy: -420.180 where: short stacking energy: -165.079 Base-Backbone interact. energy: -0.007 local terms energy: -164.400167 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -26.245 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.293 (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: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -574.674663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.674663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.970038 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.001 local terms energy: -142.448595 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -551.777072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.777072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188094 (E_RNA) where: Base-Base interactions energy: -410.245 where: short stacking energy: -159.163 Base-Backbone interact. energy: 1.598 local terms energy: -143.541312 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.411 (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: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -562.905108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.905108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.415116 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -161.777 Base-Backbone interact. energy: -0.042 local terms energy: -147.076724 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.510 (S_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: 388 Temperature: 1.250000 Total energy: -577.378279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.378279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.701339 (E_RNA) where: Base-Base interactions energy: -430.688 where: short stacking energy: -166.670 Base-Backbone interact. energy: 0.092 local terms energy: -147.105356 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.323 (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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -535.031058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.031058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.334180 (E_RNA) where: Base-Base interactions energy: -397.771 where: short stacking energy: -150.003 Base-Backbone interact. energy: -0.001 local terms energy: -137.562313 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.303 (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: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -552.120223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.120223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.236913 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.002 local terms energy: -135.393528 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -598.308165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.394101 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -167.477 Base-Backbone interact. energy: 0.434 local terms energy: -162.960365 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.086 (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: 10 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -591.727052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.727052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963529 (E_RNA) where: Base-Base interactions energy: -429.791 where: short stacking energy: -162.132 Base-Backbone interact. energy: -0.001 local terms energy: -162.171828 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -592.524091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.772616 (E_RNA) where: Base-Base interactions energy: -425.270 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.291 local terms energy: -167.211502 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.249 (S_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: 389 Temperature: 1.050000 Total energy: -568.266155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.895679 (E_RNA) where: Base-Base interactions energy: -416.097 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.008 local terms energy: -152.790525 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -573.580854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.018325 (E_RNA) where: Base-Base interactions energy: -418.244 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.001 local terms energy: -155.773313 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.437 (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: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -564.972580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.972580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.417091 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -163.313 Base-Backbone interact. energy: -0.001 local terms energy: -150.620768 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.445 (S_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: 389 Temperature: 1.200000 Total energy: -554.143986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.252847 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.001 local terms energy: -139.751636 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -543.948754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.948754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.359958 (E_RNA) where: Base-Base interactions energy: -399.272 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.258 local terms energy: -144.829868 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.411 (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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -544.263142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.263142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.007500 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.013 local terms energy: -140.596809 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.744 (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: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -527.020347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.020347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.362096 (E_RNA) where: Base-Base interactions energy: -395.442 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.577 local terms energy: -131.343481 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -45.703 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -598.574681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.574681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.811793 (E_RNA) where: Base-Base interactions energy: -433.675 where: short stacking energy: -165.973 Base-Backbone interact. energy: -0.002 local terms energy: -165.977706 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -594.886658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.142224 (E_RNA) where: Base-Base interactions energy: -433.629 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.001 local terms energy: -161.512878 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.691 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.256 (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: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -585.611981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.611981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.441074 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -164.188 Base-Backbone interact. energy: -0.005 local terms energy: -162.743994 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -587.276324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.276324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460860 (E_RNA) where: Base-Base interactions energy: -429.021 where: short stacking energy: -168.692 Base-Backbone interact. energy: -0.248 local terms energy: -158.191729 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.185 (S_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: 390 Temperature: 1.100000 Total energy: -582.647458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.895845 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -164.848 Base-Backbone interact. energy: -0.408 local terms energy: -152.591225 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.248 (S_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: -562.016685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.016685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537320 (E_RNA) where: Base-Base interactions energy: -418.719 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.001 local terms energy: -143.817520 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.521 (S_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: 390 Temperature: 1.200000 Total energy: -565.054425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.214254 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -160.686 Base-Backbone interact. energy: -0.001 local terms energy: -156.736905 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.160 (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: 390 Temperature: 1.250000 Total energy: -554.330516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.330516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.505478 (E_RNA) where: Base-Base interactions energy: -406.851 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.002 local terms energy: -147.652316 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.175 (S_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: 390 Temperature: 1.300000 Total energy: -550.826320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.826320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.514159 (E_RNA) where: Base-Base interactions energy: -404.653 where: short stacking energy: -158.117 Base-Backbone interact. energy: -0.006 local terms energy: -146.854947 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.688 (S_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: 390 Temperature: 1.350000 Total energy: -534.001554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.001554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.747957 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.010 local terms energy: -128.501062 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 0.746 (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: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -601.246904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.246904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.283730 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.006 local terms energy: -168.318268 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -51.671 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -595.681095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.961107 (E_RNA) where: Base-Base interactions energy: -435.012 where: short stacking energy: -172.840 Base-Backbone interact. energy: -0.001 local terms energy: -160.947886 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.280 (S_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: 391 Temperature: 1.000000 Total energy: -589.262807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.262807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.461402 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.131 local terms energy: -161.618102 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -580.243389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.243389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637367 (E_RNA) where: Base-Base interactions energy: -428.105 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.001 local terms energy: -152.530508 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -579.062448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.062448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.416928 (E_RNA) where: Base-Base interactions energy: -426.087 where: short stacking energy: -165.329 Base-Backbone interact. energy: 0.485 local terms energy: -153.815337 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.354 (S_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: 391 Temperature: 1.150000 Total energy: -570.026259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.679679 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.001 local terms energy: -152.632513 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.653 (S_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: -555.279623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.279623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.520444 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.001 local terms energy: -147.212448 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.241 (S_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: 391 Temperature: 1.250000 Total energy: -565.734907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.734907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.241461 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -163.327 Base-Backbone interact. energy: -0.000 local terms energy: -148.247310 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.507 (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: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -551.157854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.157854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.314460 (E_RNA) where: Base-Base interactions energy: -407.259 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.043 local terms energy: -145.013257 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 1.157 (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: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -518.834585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.834585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.342273 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.020 local terms energy: -127.546623 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -597.854092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.854092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.049180 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.009 local terms energy: -170.136544 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -598.202945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.202945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464010 (E_RNA) where: Base-Base interactions energy: -442.443 where: short stacking energy: -174.308 Base-Backbone interact. energy: -0.000 local terms energy: -157.661451 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -589.770030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.770030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.405687 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.007 local terms energy: -164.551394 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.636 (S_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: 392 Temperature: 1.050000 Total energy: -592.036869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.036869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202522 (E_RNA) where: Base-Base interactions energy: -434.918 where: short stacking energy: -171.586 Base-Backbone interact. energy: -0.001 local terms energy: -159.062456 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -578.462476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.462476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.564317 (E_RNA) where: Base-Base interactions energy: -427.780 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.630 local terms energy: -151.153716 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 1.102 (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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -571.821818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.821818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107826 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -162.181 Base-Backbone interact. energy: -0.005 local terms energy: -146.637704 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.286 (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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -563.641973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.641973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248997 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -163.739 Base-Backbone interact. energy: -0.470 local terms energy: -140.015395 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.607 (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: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -558.683301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.683301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.331507 (E_RNA) where: Base-Base interactions energy: -417.328 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.001 local terms energy: -142.002009 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -547.359227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.359227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.621584 (E_RNA) where: Base-Base interactions energy: -405.887 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.002 local terms energy: -142.144894 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -523.934991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.934991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.386060 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.022 local terms energy: -130.520434 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.451 (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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -603.488525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.488525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.821958 (E_RNA) where: Base-Base interactions energy: -442.478 where: short stacking energy: -171.848 Base-Backbone interact. energy: -0.419 local terms energy: -160.925892 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.333 (S_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: 393 Temperature: 0.950000 Total energy: -600.058038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.058038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.256042 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.001 local terms energy: -166.566828 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -588.922757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.922757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.146809 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -164.213 Base-Backbone interact. energy: -0.001 local terms energy: -159.094964 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -583.957697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.064813 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -166.853 Base-Backbone interact. energy: -0.800 local terms energy: -153.680787 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.107 (S_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: 393 Temperature: 1.100000 Total energy: -578.661127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.661127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.906600 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.125 local terms energy: -158.680843 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -51.829 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -574.924193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.924193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.049422 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.001 local terms energy: -153.250275 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -554.751443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.751443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.846078 (E_RNA) where: Base-Base interactions energy: -417.450 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.001 local terms energy: -137.394523 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.095 (S_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: 393 Temperature: 1.250000 Total energy: -562.072319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.072319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.128676 (E_RNA) where: Base-Base interactions energy: -417.479 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.151 local terms energy: -144.498837 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.056 (S_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: 393 Temperature: 1.300000 Total energy: -544.455442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.455442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.418197 (E_RNA) where: Base-Base interactions energy: -407.904 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.002 local terms energy: -137.512178 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -46.172 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: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -534.664758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.664758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.226204 (E_RNA) where: Base-Base interactions energy: -400.508 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.590 local terms energy: -134.128391 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.561 (S_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: 394 Temperature: 0.900000 Total energy: -610.985591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.985591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.067863 (E_RNA) where: Base-Base interactions energy: -444.414 where: short stacking energy: -173.082 Base-Backbone interact. energy: -0.042 local terms energy: -166.611559 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -600.769730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.769730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.130380 (E_RNA) where: Base-Base interactions energy: -438.341 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.122 local terms energy: -162.667051 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.361 (S_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: 394 Temperature: 1.000000 Total energy: -585.772937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.772937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147898 (E_RNA) where: Base-Base interactions energy: -432.893 where: short stacking energy: -167.125 Base-Backbone interact. energy: -0.001 local terms energy: -153.253978 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.375 (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: 10 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -578.360173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.360173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.594825 (E_RNA) where: Base-Base interactions energy: -417.341 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.004 local terms energy: -162.601624 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -583.121408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.121408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.428211 (E_RNA) where: Base-Base interactions energy: -425.939 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.002 local terms energy: -157.487546 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.307 (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: 394 Temperature: 1.150000 Total energy: -577.358135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.358135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640593 (E_RNA) where: Base-Base interactions energy: -419.100 where: short stacking energy: -157.781 Base-Backbone interact. energy: -0.003 local terms energy: -158.537656 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.282 (S_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: 394 Temperature: 1.200000 Total energy: -551.728473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.728473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.020173 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.003 local terms energy: -139.724269 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -550.237454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.592706 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.003 local terms energy: -139.135823 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -47.446 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -544.966055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.966055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.617109 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.001 local terms energy: -136.797868 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -45.950 Dist. restrs. and SS energy: 0.651 (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: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -526.043972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.043972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.404293 (E_RNA) where: Base-Base interactions energy: -397.816 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.392 local terms energy: -128.196210 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.360 (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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -607.583211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.583211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.791372 (E_RNA) where: Base-Base interactions energy: -439.086 where: short stacking energy: -172.815 Base-Backbone interact. energy: -0.000 local terms energy: -168.704945 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -51.844 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -601.763153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.763153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.903137 (E_RNA) where: Base-Base interactions energy: -437.100 where: short stacking energy: -168.782 Base-Backbone interact. energy: -0.000 local terms energy: -164.803005 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -36.114 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.140 (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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -586.414921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.414921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.535719 (E_RNA) where: Base-Base interactions energy: -431.856 where: short stacking energy: -165.968 Base-Backbone interact. energy: -0.001 local terms energy: -154.678682 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -583.714660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.714660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.920790 (E_RNA) where: Base-Base interactions energy: -421.176 where: short stacking energy: -161.541 Base-Backbone interact. energy: -0.007 local terms energy: -162.738322 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.206 (S_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: 395 Temperature: 1.100000 Total energy: -570.852182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.852182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.084373 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.024 local terms energy: -146.095653 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -563.907597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.907597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.358306 (E_RNA) where: Base-Base interactions energy: -414.354 where: short stacking energy: -158.906 Base-Backbone interact. energy: -0.008 local terms energy: -149.997133 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.451 (S_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: 395 Temperature: 1.200000 Total energy: -553.906001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.906001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.642183 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.002 local terms energy: -142.745183 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -554.930700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.930700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.658783 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.285 local terms energy: -142.776379 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -544.259175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.259175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.579438 (E_RNA) where: Base-Base interactions energy: -404.597 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.214 local terms energy: -139.768282 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.320 (S_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: 395 Temperature: 1.350000 Total energy: -539.942186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.942186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.302710 (E_RNA) where: Base-Base interactions energy: -405.149 where: short stacking energy: -150.868 Base-Backbone interact. energy: -0.037 local terms energy: -135.116567 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.361 (S_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: 396 Temperature: 0.900000 Total energy: -610.334104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.334104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.561471 (E_RNA) where: Base-Base interactions energy: -446.302 where: short stacking energy: -173.515 Base-Backbone interact. energy: -0.007 local terms energy: -164.251855 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.699 Dist. restrs. and SS energy: 0.227 (S_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: -596.524984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.524984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732843 (E_RNA) where: Base-Base interactions energy: -435.387 where: short stacking energy: -170.207 Base-Backbone interact. energy: -0.001 local terms energy: -161.345734 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.208 (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: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -586.608058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.841726 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -166.593 Base-Backbone interact. energy: -0.001 local terms energy: -158.904272 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -587.923573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.923573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.047999 (E_RNA) where: Base-Base interactions energy: -424.974 where: short stacking energy: -163.700 Base-Backbone interact. energy: -0.042 local terms energy: -163.032264 where: bonds (distance) C4'-P energy: -31.719 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.124 (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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -569.069031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.069031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566145 (E_RNA) where: Base-Base interactions energy: -416.492 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.001 local terms energy: -153.120892 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -557.262589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.262589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.841963 (E_RNA) where: Base-Base interactions energy: -411.569 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.156 local terms energy: -149.199050 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.082 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -553.913867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.913867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.129504 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.002 local terms energy: -144.471177 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.216 (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: 396 Temperature: 1.250000 Total energy: -546.641500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.164979 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.702 local terms energy: -138.397139 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -556.889769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.889769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.312265 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.016 local terms energy: -144.673528 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -47.643 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: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -548.224993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.224993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.361467 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.005 local terms energy: -140.877206 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.136 (S_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: 397 Temperature: 0.900000 Total energy: -605.088192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.088192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.428678 (E_RNA) where: Base-Base interactions energy: -445.123 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.001 local terms energy: -160.305230 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -590.970700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.970700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141206 (E_RNA) where: Base-Base interactions energy: -437.872 where: short stacking energy: -172.530 Base-Backbone interact. energy: -0.001 local terms energy: -155.484540 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -578.382768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.382768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526080 (E_RNA) where: Base-Base interactions energy: -432.310 where: short stacking energy: -165.702 Base-Backbone interact. energy: -0.011 local terms energy: -146.204700 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.143 (S_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: 397 Temperature: 1.050000 Total energy: -576.409569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.409569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.850209 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.002 local terms energy: -143.652544 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. 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: -578.336844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.336844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455656 (E_RNA) where: Base-Base interactions energy: -427.072 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.003 local terms energy: -151.380020 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.119 (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: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -564.276035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.276035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.041991 (E_RNA) where: Base-Base interactions energy: -420.936 where: short stacking energy: -160.127 Base-Backbone interact. energy: -0.123 local terms energy: -143.983057 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.766 (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: 397 Temperature: 1.200000 Total energy: -574.009078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.009078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.214248 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.001 local terms energy: -147.743637 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -556.646864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.646864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.977043 (E_RNA) where: Base-Base interactions energy: -403.845 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.008 local terms energy: -153.123548 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.330 (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: 397 Temperature: 1.300000 Total energy: -534.436064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.436064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.796341 (E_RNA) where: Base-Base interactions energy: -406.747 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.002 local terms energy: -128.047174 where: bonds (distance) C4'-P energy: -11.347 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.360 (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: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -542.278710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.278710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.008943 (E_RNA) where: Base-Base interactions energy: -411.946 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.000 local terms energy: -131.062799 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -607.234706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.234706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407444 (E_RNA) where: Base-Base interactions energy: -447.420 where: short stacking energy: -173.783 Base-Backbone interact. energy: -0.312 local terms energy: -159.675104 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.173 (S_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: 398 Temperature: 0.950000 Total energy: -606.924494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.924494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.076943 (E_RNA) where: Base-Base interactions energy: -441.921 where: short stacking energy: -169.881 Base-Backbone interact. energy: -0.001 local terms energy: -165.155069 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.152 (S_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: 398 Temperature: 1.000000 Total energy: -589.481012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.481012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.847919 (E_RNA) where: Base-Base interactions energy: -428.088 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.912 local terms energy: -160.847755 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.367 (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: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -584.289728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.289728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.723073 (E_RNA) where: Base-Base interactions energy: -429.494 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.001 local terms energy: -155.228038 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. 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: -585.521574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.049079 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -164.804 Base-Backbone interact. energy: -0.049 local terms energy: -159.312494 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.528 (S_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: -569.660493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.660493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.976911 (E_RNA) where: Base-Base interactions energy: -411.939 where: short stacking energy: -159.862 Base-Backbone interact. energy: -0.001 local terms energy: -158.037194 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.316 (S_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: 398 Temperature: 1.200000 Total energy: -568.068006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.432938 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.001 local terms energy: -147.745262 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.365 (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: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -564.233875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.233875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.418897 (E_RNA) where: Base-Base interactions energy: -421.141 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.002 local terms energy: -144.023702 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -540.023573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.023573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.587293 (E_RNA) where: Base-Base interactions energy: -404.809 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.004 local terms energy: -135.774666 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -535.838156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.838156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.965575 (E_RNA) where: Base-Base interactions energy: -410.319 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.005 local terms energy: -126.638952 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -608.489302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.489302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.933199 (E_RNA) where: Base-Base interactions energy: -446.535 where: short stacking energy: -172.821 Base-Backbone interact. energy: -0.001 local terms energy: -162.396899 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.444 (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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -602.919994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.919994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.071223 (E_RNA) where: Base-Base interactions energy: -438.845 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.000 local terms energy: -164.226036 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.151 (S_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: 399 Temperature: 1.000000 Total energy: -597.603394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.603394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.661863 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -168.329 Base-Backbone interact. energy: -0.000 local terms energy: -167.721370 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: 0.058 (S_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: 399 Temperature: 1.050000 Total energy: -583.509934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.509934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.465818 (E_RNA) where: Base-Base interactions energy: -416.072 where: short stacking energy: -165.880 Base-Backbone interact. energy: -0.279 local terms energy: -168.114829 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. 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: -575.429213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.429213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216268 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -166.333 Base-Backbone interact. energy: -0.006 local terms energy: -158.284508 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.787 (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: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -577.937848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.937848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029050 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.003 local terms energy: -152.056404 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.091 (S_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: 399 Temperature: 1.200000 Total energy: -566.132341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.577320 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -161.486 Base-Backbone interact. energy: 1.036 local terms energy: -142.600540 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -555.132580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.132580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.428756 (E_RNA) where: Base-Base interactions energy: -414.658 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.006 local terms energy: -140.764699 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.296 (S_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: 399 Temperature: 1.300000 Total energy: -546.281162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.281162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.460013 (E_RNA) where: Base-Base interactions energy: -393.344 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.000 local terms energy: -154.116078 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -540.881360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.881360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.076872 (E_RNA) where: Base-Base interactions energy: -403.169 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.134 local terms energy: -138.282486 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -598.758821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.758821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.057659 (E_RNA) where: Base-Base interactions energy: -430.793 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.415 local terms energy: -167.850052 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.299 (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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -605.784665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.784665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.405522 (E_RNA) where: Base-Base interactions energy: -439.838 where: short stacking energy: -168.648 Base-Backbone interact. energy: -0.000 local terms energy: -166.567191 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.621 (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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -594.049557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.374913 (E_RNA) where: Base-Base interactions energy: -433.820 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.043 local terms energy: -160.511727 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.325 (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: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -578.208603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.208603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.346577 (E_RNA) where: Base-Base interactions energy: -430.439 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.001 local terms energy: -147.906434 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. 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: -573.458278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.458278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.773920 (E_RNA) where: Base-Base interactions energy: -420.967 where: short stacking energy: -162.576 Base-Backbone interact. energy: -0.001 local terms energy: -152.806308 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.316 (S_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: 400 Temperature: 1.150000 Total energy: -566.604128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.604128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.745442 (E_RNA) where: Base-Base interactions energy: -428.599 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.169 local terms energy: -137.976592 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -559.826639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.826639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.887498 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.206 local terms energy: -144.485246 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.061 (S_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: 400 Temperature: 1.250000 Total energy: -557.180010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.180010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.833107 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.011 local terms energy: -133.331446 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -551.325675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.325675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.625426 (E_RNA) where: Base-Base interactions energy: -408.087 where: short stacking energy: -152.744 Base-Backbone interact. energy: -0.000 local terms energy: -144.526698 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -528.351498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.351498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.182996 (E_RNA) where: Base-Base interactions energy: -385.937 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.207 local terms energy: -144.038461 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -46.639 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: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -604.229929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.229929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386266 (E_RNA) where: Base-Base interactions energy: -440.488 where: short stacking energy: -173.295 Base-Backbone interact. energy: -0.003 local terms energy: -164.477176 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -597.296551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.296551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.611830 (E_RNA) where: Base-Base interactions energy: -434.015 where: short stacking energy: -166.764 Base-Backbone interact. energy: -0.076 local terms energy: -163.521387 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.315 (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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -585.592957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.979004 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.042 local terms energy: -156.764499 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -47.779 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -590.467434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.467434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.891410 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.001 local terms energy: -158.851094 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.424 (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: 401 Temperature: 1.100000 Total energy: -583.272138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.272138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.542565 (E_RNA) where: Base-Base interactions energy: -421.590 where: short stacking energy: -165.967 Base-Backbone interact. energy: -0.013 local terms energy: -161.939520 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.270 (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: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -573.238271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.238271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646582 (E_RNA) where: Base-Base interactions energy: -415.063 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.010 local terms energy: -158.573693 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.408 (S_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: 401 Temperature: 1.200000 Total energy: -565.268917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.268917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.726435 (E_RNA) where: Base-Base interactions energy: -411.160 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.244 local terms energy: -154.322387 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.458 (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: 401 Temperature: 1.250000 Total energy: -556.693666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.693666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.172357 (E_RNA) where: Base-Base interactions energy: -403.318 where: short stacking energy: -162.565 Base-Backbone interact. energy: -0.002 local terms energy: -153.852826 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.479 (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: 401 Temperature: 1.300000 Total energy: -553.776659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.776659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.049784 (E_RNA) where: Base-Base interactions energy: -407.640 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.001 local terms energy: -146.408842 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.273 (S_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: 401 Temperature: 1.350000 Total energy: -549.399346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.399346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.782198 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.284 local terms energy: -136.727795 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.383 (S_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: 402 Temperature: 0.900000 Total energy: -602.617529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.617529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.036334 (E_RNA) where: Base-Base interactions energy: -435.374 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.126 local terms energy: -167.613212 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -589.964597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.964597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.331529 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.001 local terms energy: -157.498683 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.367 (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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -588.408217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.408217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.605794 (E_RNA) where: Base-Base interactions energy: -438.482 where: short stacking energy: -175.133 Base-Backbone interact. energy: -0.015 local terms energy: -150.109070 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.198 (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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -590.184211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.184211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.624092 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -172.960 Base-Backbone interact. energy: -0.000 local terms energy: -157.132946 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -574.953985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.953985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260892 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.001 local terms energy: -153.052728 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.307 (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: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -566.390119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.390119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907384 (E_RNA) where: Base-Base interactions energy: -415.184 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.001 local terms energy: -151.722396 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -49.673 Dist. restrs. and SS energy: 0.517 (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: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -575.429885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.429885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.998612 (E_RNA) where: Base-Base interactions energy: -422.764 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.001 local terms energy: -153.233450 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.569 (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: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -558.346942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.346942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976128 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.002 local terms energy: -143.585308 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.629 (S_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: 402 Temperature: 1.300000 Total energy: -545.864857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.864857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.239527 (E_RNA) where: Base-Base interactions energy: -396.477 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.405 local terms energy: -149.357909 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.375 (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: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -537.034234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.034234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.669841 (E_RNA) where: Base-Base interactions energy: -407.553 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.003 local terms energy: -130.114329 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.636 (S_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: 403 Temperature: 0.900000 Total energy: -599.976691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.976691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.186424 (E_RNA) where: Base-Base interactions energy: -437.149 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.001 local terms energy: -163.036927 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.210 (S_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: 403 Temperature: 0.950000 Total energy: -598.809543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.809543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.090323 (E_RNA) where: Base-Base interactions energy: -429.691 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.000 local terms energy: -169.399362 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -52.998 Dist. restrs. and SS energy: 0.281 (S_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: 403 Temperature: 1.000000 Total energy: -586.217468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.345637 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.009 local terms energy: -162.508802 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.128 (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: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -590.102930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.102930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528327 (E_RNA) where: Base-Base interactions energy: -431.724 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.006 local terms energy: -158.798418 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.425 (S_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: 403 Temperature: 1.100000 Total energy: -578.092775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.092775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.295934 (E_RNA) where: Base-Base interactions energy: -424.433 where: short stacking energy: -167.975 Base-Backbone interact. energy: -0.000 local terms energy: -154.249071 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -567.161743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.161743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652633 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.001 local terms energy: -149.917074 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -565.486322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.486322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894184 (E_RNA) where: Base-Base interactions energy: -418.497 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.642 local terms energy: -146.755725 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.408 (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: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -556.374196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.374196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.754829 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.122 local terms energy: -134.909225 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -542.422687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.422687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.776654 (E_RNA) where: Base-Base interactions energy: -409.252 where: short stacking energy: -155.021 Base-Backbone interact. energy: -0.078 local terms energy: -133.447100 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.354 (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: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -541.531634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.531634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.852871 (E_RNA) where: Base-Base interactions energy: -411.175 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.002 local terms energy: -130.675309 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. 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: -604.117568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.117568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.543904 (E_RNA) where: Base-Base interactions energy: -440.690 where: short stacking energy: -173.204 Base-Backbone interact. energy: -0.002 local terms energy: -163.851889 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: 0.426 (S_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: 404 Temperature: 0.950000 Total energy: -598.092487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.092487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.186066 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.000 local terms energy: -163.582976 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.094 (S_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: 404 Temperature: 1.000000 Total energy: -589.485890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.485890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.616026 (E_RNA) where: Base-Base interactions energy: -434.440 where: short stacking energy: -162.104 Base-Backbone interact. energy: -0.011 local terms energy: -155.176048 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -587.082275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.082275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.290516 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -168.101 Base-Backbone interact. energy: -0.002 local terms energy: -156.001144 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.208 (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: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -578.826950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.826950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.294750 (E_RNA) where: Base-Base interactions energy: -421.821 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.001 local terms energy: -157.472867 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -563.121347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.121347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139528 (E_RNA) where: Base-Base interactions energy: -410.027 where: short stacking energy: -154.763 Base-Backbone interact. energy: -0.240 local terms energy: -154.815430 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -561.690028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.690028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.234024 (E_RNA) where: Base-Base interactions energy: -422.763 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.001 local terms energy: -139.672622 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -554.032959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.032959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.314672 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -154.002 Base-Backbone interact. energy: -0.277 local terms energy: -150.107929 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -545.655595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.279091 (E_RNA) where: Base-Base interactions energy: -406.157 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.002 local terms energy: -140.120249 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.623 (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: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -543.263344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.263344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.696673 (E_RNA) where: Base-Base interactions energy: -396.804 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.239 local terms energy: -146.653646 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.433 (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: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -608.998273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.998273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.417490 (E_RNA) where: Base-Base interactions energy: -435.265 where: short stacking energy: -170.131 Base-Backbone interact. energy: -0.166 local terms energy: -173.986435 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.419 (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: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -598.352380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.352380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.681409 (E_RNA) where: Base-Base interactions energy: -435.416 where: short stacking energy: -170.766 Base-Backbone interact. energy: 0.545 local terms energy: -163.810494 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.329 (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: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -596.096340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.096340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.674029 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.000 local terms energy: -162.866058 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -581.182111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.182111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.407145 (E_RNA) where: Base-Base interactions energy: -431.030 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.725 local terms energy: -149.651772 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.225 (S_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: 405 Temperature: 1.100000 Total energy: -577.223037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.223037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.738581 (E_RNA) where: Base-Base interactions energy: -419.412 where: short stacking energy: -155.350 Base-Backbone interact. energy: -0.158 local terms energy: -158.169403 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.516 (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: 405 Temperature: 1.150000 Total energy: -556.931249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.007846 (E_RNA) where: Base-Base interactions energy: -419.676 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.002 local terms energy: -138.329899 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 1.077 (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: 405 Temperature: 1.200000 Total energy: -548.464872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.464872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703592 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.001 local terms energy: -141.761201 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -551.903865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.903865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.232515 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.042 local terms energy: -138.486469 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.329 (S_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: 405 Temperature: 1.300000 Total energy: -562.777231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.325994 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.001 local terms energy: -150.739246 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.549 (S_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: 405 Temperature: 1.350000 Total energy: -541.936924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.936924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169660 (E_RNA) where: Base-Base interactions energy: -397.898 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.002 local terms energy: -144.269280 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -24.371 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.233 (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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -601.636983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.022320 (E_RNA) where: Base-Base interactions energy: -438.974 where: short stacking energy: -172.252 Base-Backbone interact. energy: -0.488 local terms energy: -162.560031 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.385 (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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -598.566254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.566254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.595495 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -168.154 Base-Backbone interact. energy: -0.042 local terms energy: -161.932677 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.029 (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: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -586.245955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.245955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504006 (E_RNA) where: Base-Base interactions energy: -431.070 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.001 local terms energy: -155.948721 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -585.324266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.324266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.508348 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.002 local terms energy: -156.028883 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.184 (S_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: 406 Temperature: 1.100000 Total energy: -570.106529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.106529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.593593 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.240 local terms energy: -147.154531 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -566.123226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.123226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.278496 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.026 local terms energy: -151.444914 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.155 (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: 3 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -560.441111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.441111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.703117 (E_RNA) where: Base-Base interactions energy: -412.947 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.002 local terms energy: -148.169924 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -551.684081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.684081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.200939 (E_RNA) where: Base-Base interactions energy: -412.137 where: short stacking energy: -156.259 Base-Backbone interact. energy: -0.007 local terms energy: -142.632079 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -547.662985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.662985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126693 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.001 local terms energy: -137.706095 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.464 (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: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -546.040881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.040881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.491259 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.001 local terms energy: -135.790204 where: bonds (distance) C4'-P energy: -9.137 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.450 (S_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: 407 Temperature: 0.900000 Total energy: -603.431824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.431824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.612142 (E_RNA) where: Base-Base interactions energy: -436.838 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.042 local terms energy: -166.732541 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -51.327 Dist. restrs. and SS energy: 0.180 (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: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -603.560521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.560521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886556 (E_RNA) where: Base-Base interactions energy: -436.870 where: short stacking energy: -174.474 Base-Backbone interact. energy: -0.418 local terms energy: -166.598770 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.326 (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: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -589.966719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.966719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.485076 (E_RNA) where: Base-Base interactions energy: -426.864 where: short stacking energy: -169.041 Base-Backbone interact. energy: -0.001 local terms energy: -163.809117 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -581.318907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.318907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935938 (E_RNA) where: Base-Base interactions energy: -420.926 where: short stacking energy: -162.383 Base-Backbone interact. energy: -0.283 local terms energy: -160.726150 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.617 (S_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: 407 Temperature: 1.100000 Total energy: -578.040887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.040887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.466983 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -158.220 Base-Backbone interact. energy: -0.004 local terms energy: -160.068478 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.426 (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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -573.391499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.664897 (E_RNA) where: Base-Base interactions energy: -419.427 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.488 local terms energy: -153.783551 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -563.247601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.648583 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -153.677 Base-Backbone interact. energy: -0.043 local terms energy: -155.201748 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -554.107292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.107292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.216571 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.002 local terms energy: -131.525891 where: bonds (distance) C4'-P energy: -11.703 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.109 (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: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -550.411199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.411199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.430696 (E_RNA) where: Base-Base interactions energy: -409.519 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.003 local terms energy: -141.516231 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -537.932064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.932064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.333312 (E_RNA) where: Base-Base interactions energy: -399.849 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.002 local terms energy: -139.482587 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 1.401 (S_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: 408 Temperature: 0.900000 Total energy: -605.156588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.156588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.258263 (E_RNA) where: Base-Base interactions energy: -435.126 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.042 local terms energy: -170.091034 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -33.623 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.102 (S_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: 408 Temperature: 0.950000 Total energy: -596.495830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.495830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929753 (E_RNA) where: Base-Base interactions energy: -436.780 where: short stacking energy: -170.918 Base-Backbone interact. energy: -0.005 local terms energy: -160.145364 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.434 (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: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -594.836353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299008 (E_RNA) where: Base-Base interactions energy: -438.598 where: short stacking energy: -172.099 Base-Backbone interact. energy: -0.000 local terms energy: -156.700915 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.463 (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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -583.051584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.051584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254124 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.001 local terms energy: -155.777873 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -584.274036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.274036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646526 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.239 local terms energy: -151.754018 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -562.684923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.684923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.064001 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.122 local terms energy: -140.775411 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -562.849917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.144522 (E_RNA) where: Base-Base interactions energy: -411.799 where: short stacking energy: -152.219 Base-Backbone interact. energy: -0.002 local terms energy: -151.343798 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.295 (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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -557.728372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.728372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.394576 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.018 local terms energy: -155.344453 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.666 (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: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -550.397580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.397580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.145126 (E_RNA) where: Base-Base interactions energy: -413.414 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.004 local terms energy: -137.727002 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.748 (S_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: 408 Temperature: 1.350000 Total energy: -547.244637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.244637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.802758 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.002 local terms energy: -130.177399 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.558 (S_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: 409 Temperature: 0.900000 Total energy: -604.241161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.241161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490931 (E_RNA) where: Base-Base interactions energy: -443.299 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.000 local terms energy: -161.191704 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.250 (S_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: 409 Temperature: 0.950000 Total energy: -599.850137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.850137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.917333 (E_RNA) where: Base-Base interactions energy: -441.760 where: short stacking energy: -170.041 Base-Backbone interact. energy: -0.001 local terms energy: -158.156734 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.067 (S_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: 409 Temperature: 1.000000 Total energy: -594.096689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.096689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.428506 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.024 local terms energy: -164.492004 where: bonds (distance) C4'-P energy: -29.855 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -582.527328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.654461 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.290 local terms energy: -154.967015 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.127 (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: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -582.675216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.675216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.870866 (E_RNA) where: Base-Base interactions energy: -421.585 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.083 local terms energy: -161.203114 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.196 (S_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: 409 Temperature: 1.150000 Total energy: -574.089753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.641531 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -167.331 Base-Backbone interact. energy: -0.034 local terms energy: -154.244828 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.552 (S_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: 409 Temperature: 1.200000 Total energy: -559.417936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.417936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.574875 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.002 local terms energy: -144.541654 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.112 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -561.336709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.336709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.462198 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.001 local terms energy: -147.005267 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 1.125 (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: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -546.982587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.982587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.007280 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -157.577 Base-Backbone interact. energy: -0.017 local terms energy: -152.367836 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 1.025 (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: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -542.757218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.066422 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -158.318 Base-Backbone interact. energy: -0.000 local terms energy: -138.124481 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -601.081750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.081750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.446106 (E_RNA) where: Base-Base interactions energy: -434.781 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.001 local terms energy: -166.663928 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.364 (S_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: 410 Temperature: 0.950000 Total energy: -597.043164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.043164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.411597 (E_RNA) where: Base-Base interactions energy: -435.674 where: short stacking energy: -161.218 Base-Backbone interact. energy: 0.221 local terms energy: -161.959006 where: bonds (distance) C4'-P energy: -32.328 bonds (distance) P-C4' energy: -32.407 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.368 (S_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: 410 Temperature: 1.000000 Total energy: -584.821403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.332893 (E_RNA) where: Base-Base interactions energy: -417.519 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.000 local terms energy: -167.813476 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -33.257 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -587.873229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.873229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.518551 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.002 local terms energy: -159.592546 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -581.335863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.335863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935844 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.022 local terms energy: -157.785771 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -570.654938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.654938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867582 (E_RNA) where: Base-Base interactions energy: -430.621 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.042 local terms energy: -140.204538 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.213 (S_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: 410 Temperature: 1.200000 Total energy: -562.344039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.344039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.810414 (E_RNA) where: Base-Base interactions energy: -416.823 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.030 local terms energy: -146.364846 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -557.264842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.264842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.928805 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.004 local terms energy: -139.185901 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -47.541 Dist. restrs. and SS energy: 0.664 (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: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -553.506912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.506912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.859140 (E_RNA) where: Base-Base interactions energy: -416.867 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.002 local terms energy: -136.990676 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.352 (S_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: 410 Temperature: 1.350000 Total energy: -542.732152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.732152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.004123 (E_RNA) where: Base-Base interactions energy: -408.973 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.004 local terms energy: -134.027606 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. 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: -600.333942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.333942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.513875 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.000 local terms energy: -163.562213 where: bonds (distance) C4'-P energy: -33.531 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.180 (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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -587.049395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.049395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167455 (E_RNA) where: Base-Base interactions energy: -437.777 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.002 local terms energy: -149.388750 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.118 (S_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: 411 Temperature: 1.000000 Total energy: -595.005967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.005967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.153868 (E_RNA) where: Base-Base interactions energy: -431.020 where: short stacking energy: -166.993 Base-Backbone interact. energy: -0.136 local terms energy: -163.997492 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -597.935239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.935239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.798027 (E_RNA) where: Base-Base interactions energy: -442.837 where: short stacking energy: -172.059 Base-Backbone interact. energy: -0.003 local terms energy: -155.957541 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.863 (S_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: 411 Temperature: 1.100000 Total energy: -574.897358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.897358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.337635 (E_RNA) where: Base-Base interactions energy: -419.219 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.160 local terms energy: -155.958419 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.440 (S_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: 411 Temperature: 1.150000 Total energy: -566.983370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.983370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.358166 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -168.038 Base-Backbone interact. energy: -0.002 local terms energy: -139.369843 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.375 (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: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -563.952267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.563755 (E_RNA) where: Base-Base interactions energy: -414.991 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.159 local terms energy: -149.413303 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.611 (S_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: 411 Temperature: 1.250000 Total energy: -548.464679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.464679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.085366 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.301 local terms energy: -141.519896 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.621 (S_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: 411 Temperature: 1.300000 Total energy: -566.515791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.515791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792345 (E_RNA) where: Base-Base interactions energy: -419.753 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.003 local terms energy: -147.036653 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.277 (S_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: 411 Temperature: 1.350000 Total energy: -545.272665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.272665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750931 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -152.708 Base-Backbone interact. energy: -0.001 local terms energy: -148.700322 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.478 (S_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: 412 Temperature: 0.900000 Total energy: -600.679919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.679919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.842867 (E_RNA) where: Base-Base interactions energy: -439.338 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.001 local terms energy: -161.504403 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.163 (S_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: 412 Temperature: 0.950000 Total energy: -596.177567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.177567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.691071 (E_RNA) where: Base-Base interactions energy: -440.150 where: short stacking energy: -172.029 Base-Backbone interact. energy: -0.001 local terms energy: -156.539716 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -597.754556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.754556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.267016 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -169.717 Base-Backbone interact. energy: -0.002 local terms energy: -164.267610 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -51.223 Dist. restrs. and SS energy: 0.512 (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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -581.860557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.556285 (E_RNA) where: Base-Base interactions energy: -420.004 where: short stacking energy: -160.574 Base-Backbone interact. energy: 0.405 local terms energy: -162.957188 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.696 (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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -581.992297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.992297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.324340 (E_RNA) where: Base-Base interactions energy: -425.391 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.004 local terms energy: -156.929456 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.332 (S_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: 412 Temperature: 1.150000 Total energy: -566.495388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.495388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.879547 (E_RNA) where: Base-Base interactions energy: -413.708 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.577 local terms energy: -152.594445 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.384 (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: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -557.245630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.653132 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.004 local terms energy: -156.973215 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.408 (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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -547.710945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.710945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.881591 (E_RNA) where: Base-Base interactions energy: -405.793 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.386 local terms energy: -142.785527 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -555.029215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.029215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.382643 (E_RNA) where: Base-Base interactions energy: -405.370 where: short stacking energy: -157.949 Base-Backbone interact. energy: 0.430 local terms energy: -150.442570 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.353 (S_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: 412 Temperature: 1.350000 Total energy: -552.950093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.950093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.310208 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.002 local terms energy: -144.097184 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.360 (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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -600.841174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.841174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.065396 (E_RNA) where: Base-Base interactions energy: -436.786 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.001 local terms energy: -164.278326 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.789 Dist. restrs. and SS energy: 0.224 (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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -592.474638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.474638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.489037 (E_RNA) where: Base-Base interactions energy: -436.797 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.253 local terms energy: -155.439018 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -599.133564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.133564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.451763 (E_RNA) where: Base-Base interactions energy: -445.380 where: short stacking energy: -173.656 Base-Backbone interact. energy: -0.002 local terms energy: -154.069174 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -52.005 Dist. restrs. and SS energy: 0.318 (S_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: 413 Temperature: 1.050000 Total energy: -581.661004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.661004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.027328 (E_RNA) where: Base-Base interactions energy: -420.667 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.024 local terms energy: -161.335623 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -34.478 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. 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: -579.854273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.427708 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.000 local terms energy: -159.303665 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -50.881 Dist. restrs. and SS energy: 0.573 (S_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: 413 Temperature: 1.150000 Total energy: -580.594953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.594953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.806886 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.001 local terms energy: -154.944030 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. 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: -553.181524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.504261 (E_RNA) where: Base-Base interactions energy: -405.502 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.032 local terms energy: -147.970278 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.323 (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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -556.761596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.761596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.372639 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.010 local terms energy: -143.823986 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.611 (S_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: 413 Temperature: 1.300000 Total energy: -548.736509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207226 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -147.814 Base-Backbone interact. energy: -0.002 local terms energy: -151.460653 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -548.202807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.494369 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.854 local terms energy: -143.916011 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. 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: -602.049699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.049699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.218559 (E_RNA) where: Base-Base interactions energy: -435.122 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.000 local terms energy: -167.095882 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.169 (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: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -594.519285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.519285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.716475 (E_RNA) where: Base-Base interactions energy: -439.645 where: short stacking energy: -167.564 Base-Backbone interact. energy: -0.002 local terms energy: -155.069550 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -587.246988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.246988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.663277 (E_RNA) where: Base-Base interactions energy: -430.992 where: short stacking energy: -166.337 Base-Backbone interact. energy: -0.001 local terms energy: -156.670602 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.416 (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: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -585.775938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.775938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.174920 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.002 local terms energy: -158.371484 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.399 (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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -574.842460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.842460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.051308 (E_RNA) where: Base-Base interactions energy: -414.333 where: short stacking energy: -162.373 Base-Backbone interact. energy: -0.001 local terms energy: -160.717379 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.209 (S_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: 414 Temperature: 1.150000 Total energy: -574.983738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.983738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.291728 (E_RNA) where: Base-Base interactions energy: -419.713 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.001 local terms energy: -156.021945 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -554.387082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.387082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.870937 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.031 local terms energy: -136.429360 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -576.047871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.047871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.608928 (E_RNA) where: Base-Base interactions energy: -419.725 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.001 local terms energy: -156.883581 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.561 (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: 414 Temperature: 1.300000 Total energy: -544.168673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.168673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.824003 (E_RNA) where: Base-Base interactions energy: -399.871 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.244 local terms energy: -144.709057 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.655 (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: 414 Temperature: 1.350000 Total energy: -535.664749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.664749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.019211 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -159.127 Base-Backbone interact. energy: -0.004 local terms energy: -124.392071 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -597.768145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.768145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316973 (E_RNA) where: Base-Base interactions energy: -427.243 where: short stacking energy: -168.806 Base-Backbone interact. energy: -0.003 local terms energy: -171.071609 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. 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: -592.180807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.180807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.824557 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.168 local terms energy: -162.770061 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -588.140573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.140573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.378115 (E_RNA) where: Base-Base interactions energy: -430.495 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.001 local terms energy: -157.882990 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -51.948 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -580.170793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.170793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.522144 (E_RNA) where: Base-Base interactions energy: -432.330 where: short stacking energy: -164.427 Base-Backbone interact. energy: 1.108 local terms energy: -149.299777 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: 0.351 (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: 9 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -581.986206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.986206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.393652 (E_RNA) where: Base-Base interactions energy: -423.966 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.001 local terms energy: -158.426503 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.407 (S_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: 415 Temperature: 1.150000 Total energy: -570.525519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.525519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.768768 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -167.121 Base-Backbone interact. energy: -0.005 local terms energy: -152.514242 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. 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: -542.840778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.840778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.111629 (E_RNA) where: Base-Base interactions energy: -406.034 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.140 local terms energy: -136.937904 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.271 (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: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -565.966503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.966503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.192770 (E_RNA) where: Base-Base interactions energy: -419.008 where: short stacking energy: -160.544 Base-Backbone interact. energy: -0.042 local terms energy: -147.142346 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -553.810928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.810928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.300398 (E_RNA) where: Base-Base interactions energy: -409.104 where: short stacking energy: -160.543 Base-Backbone interact. energy: -0.045 local terms energy: -145.151724 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.489 (S_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: -534.122066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.122066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.719987 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -156.371 Base-Backbone interact. energy: 0.257 local terms energy: -138.652631 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.598 (S_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: 416 Temperature: 0.900000 Total energy: -603.060141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.060141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251052 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.003 local terms energy: -168.952128 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -29.274 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -595.264773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.264773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.621547 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -166.869 Base-Backbone interact. energy: -0.000 local terms energy: -162.562124 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.357 (S_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: 416 Temperature: 1.000000 Total energy: -585.062609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.062609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.454554 (E_RNA) where: Base-Base interactions energy: -421.235 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.000 local terms energy: -164.219464 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.392 (S_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: 416 Temperature: 1.050000 Total energy: -591.992604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.992604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.221604 (E_RNA) where: Base-Base interactions energy: -430.433 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.001 local terms energy: -161.788025 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.229 (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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -579.524331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.524331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.176735 (E_RNA) where: Base-Base interactions energy: -425.161 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.003 local terms energy: -155.012885 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.652 (S_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: 416 Temperature: 1.150000 Total energy: -578.571676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.571676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.092448 (E_RNA) where: Base-Base interactions energy: -411.738 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.002 local terms energy: -167.352344 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. 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: -553.540130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.540130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.096476 (E_RNA) where: Base-Base interactions energy: -402.971 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.006 local terms energy: -151.580422 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -560.728507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.728507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.090405 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.182 local terms energy: -143.277491 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.362 (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: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -549.853109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.853109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213815 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.000 local terms energy: -149.393232 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.361 (S_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: -547.395474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.395474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.171312 (E_RNA) where: Base-Base interactions energy: -399.927 where: short stacking energy: -146.075 Base-Backbone interact. energy: 0.674 local terms energy: -148.918210 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -51.272 Dist. restrs. and SS energy: 0.776 (S_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: 417 Temperature: 0.900000 Total energy: -606.702380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.702380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.198606 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -172.936 Base-Backbone interact. energy: -0.003 local terms energy: -172.724689 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.496 (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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -594.174900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.174900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.472591 (E_RNA) where: Base-Base interactions energy: -438.410 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.002 local terms energy: -156.060333 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.298 (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: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -588.000017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.642916 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.006 local terms energy: -165.244315 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.643 (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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -580.629404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.629404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.944659 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -170.478 Base-Backbone interact. energy: -0.280 local terms energy: -151.946815 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.315 (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: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -569.334903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.747778 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.001 local terms energy: -154.793183 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -552.114997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.114997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272785 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -155.273 Base-Backbone interact. energy: 1.247 local terms energy: -148.685732 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -574.092860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.388248 (E_RNA) where: Base-Base interactions energy: -422.941 where: short stacking energy: -160.208 Base-Backbone interact. energy: -0.001 local terms energy: -151.446462 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.295 (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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -558.058729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.058729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.742907 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.004 local terms energy: -147.069621 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.684 (S_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: 417 Temperature: 1.300000 Total energy: -550.850603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.850603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.817633 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.007 local terms energy: -137.272479 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.967 (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: 417 Temperature: 1.350000 Total energy: -537.005986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.005986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.422448 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -153.964 Base-Backbone interact. energy: -0.001 local terms energy: -122.898007 where: bonds (distance) C4'-P energy: -13.219 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.416 (S_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: 418 Temperature: 0.900000 Total energy: -605.506670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.506670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.658483 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.000 local terms energy: -164.157298 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.152 (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: 418 Temperature: 0.950000 Total energy: -593.513959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.513959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894090 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -167.622 Base-Backbone interact. energy: -0.020 local terms energy: -159.453664 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.380 (S_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: 418 Temperature: 1.000000 Total energy: -585.922887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.922887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.514426 (E_RNA) where: Base-Base interactions energy: -426.143 where: short stacking energy: -169.951 Base-Backbone interact. energy: -0.039 local terms energy: -160.332543 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.592 (S_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: 418 Temperature: 1.050000 Total energy: -586.653283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.653283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.863242 (E_RNA) where: Base-Base interactions energy: -425.936 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.593 local terms energy: -160.334342 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.210 (S_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: 418 Temperature: 1.100000 Total energy: -565.774169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.774169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.334145 (E_RNA) where: Base-Base interactions energy: -418.817 where: short stacking energy: -162.797 Base-Backbone interact. energy: -0.252 local terms energy: -148.337942 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -564.154826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.154826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.473216 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.580 local terms energy: -146.332894 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.318 (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: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -567.654444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.654444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.006587 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.005 local terms energy: -150.577050 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.352 (S_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: 418 Temperature: 1.250000 Total energy: -558.192040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.192040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.767815 (E_RNA) where: Base-Base interactions energy: -415.171 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.002 local terms energy: -143.595784 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.576 (S_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: 418 Temperature: 1.300000 Total energy: -560.426951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.426951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.847446 (E_RNA) where: Base-Base interactions energy: -416.265 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.001 local terms energy: -144.581556 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.420 (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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -534.050142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.050142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591864 (E_RNA) where: Base-Base interactions energy: -394.788 where: short stacking energy: -152.585 Base-Backbone interact. energy: -0.001 local terms energy: -141.163598 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -594.893582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.296572 (E_RNA) where: Base-Base interactions energy: -433.743 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.003 local terms energy: -161.551336 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. 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: -595.578321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.578321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887881 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -169.106 Base-Backbone interact. energy: -0.000 local terms energy: -158.906480 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.310 (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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -591.939243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.089318 (E_RNA) where: Base-Base interactions energy: -435.116 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.161 local terms energy: -156.813170 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.150 (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: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -583.885651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.885651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.272019 (E_RNA) where: Base-Base interactions energy: -426.661 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.002 local terms energy: -157.608656 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.386 (S_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: 419 Temperature: 1.100000 Total energy: -568.060092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.060092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.206030 (E_RNA) where: Base-Base interactions energy: -415.158 where: short stacking energy: -155.927 Base-Backbone interact. energy: 0.014 local terms energy: -153.685066 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -564.909692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.204999 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.214 local terms energy: -149.432212 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.295 (S_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: 419 Temperature: 1.200000 Total energy: -560.855570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.423477 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.008 local terms energy: -149.090527 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.568 (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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -551.678738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.156068 (E_RNA) where: Base-Base interactions energy: -411.141 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.000 local terms energy: -141.014943 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.477 (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: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -554.746398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.746398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.881477 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.080 local terms energy: -134.719919 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.135 (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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -537.634650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.634650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.575806 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.003 local terms energy: -140.527126 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.941 (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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -599.306561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.306561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.687985 (E_RNA) where: Base-Base interactions energy: -439.904 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.700 local terms energy: -159.083931 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.381 (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: 420 Temperature: 0.950000 Total energy: -602.035602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.035602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.250001 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.041 local terms energy: -164.101318 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -27.397 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.214 (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: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -596.725812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.091951 (E_RNA) where: Base-Base interactions energy: -433.808 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.829 local terms energy: -162.455757 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.366 (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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -578.062579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.062579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.455310 (E_RNA) where: Base-Base interactions energy: -417.029 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.003 local terms energy: -161.423511 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.393 (S_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: 420 Temperature: 1.100000 Total energy: -577.867653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.867653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234684 (E_RNA) where: Base-Base interactions energy: -424.346 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.008 local terms energy: -153.880204 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -558.406662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.719654 (E_RNA) where: Base-Base interactions energy: -409.696 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.645 local terms energy: -148.793175 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -563.261515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.809495 (E_RNA) where: Base-Base interactions energy: -430.265 where: short stacking energy: -163.214 Base-Backbone interact. energy: -0.011 local terms energy: -133.533645 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.548 (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: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -552.768915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.768915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.209824 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.001 local terms energy: -138.987576 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.441 (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: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -559.402563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.402563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.823427 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -155.198 Base-Backbone interact. energy: -0.003 local terms energy: -146.422078 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 0.421 (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: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -541.075225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.075225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.194525 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.023 local terms energy: -135.534933 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.119 (S_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: 421 Temperature: 0.900000 Total energy: -604.633313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.633313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.680123 (E_RNA) where: Base-Base interactions energy: -439.212 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.042 local terms energy: -165.426495 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.047 (S_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: 421 Temperature: 0.950000 Total energy: -594.663414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.663414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.940690 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.003 local terms energy: -163.050845 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -590.486014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.486014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737390 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.004 local terms energy: -155.143315 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -51.122 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -584.508738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.508738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.709359 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.002 local terms energy: -155.934369 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.201 (S_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: 421 Temperature: 1.100000 Total energy: -573.865575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.865575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.107043 (E_RNA) where: Base-Base interactions energy: -423.047 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.175 local terms energy: -150.885351 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.241 (S_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: 421 Temperature: 1.150000 Total energy: -561.876695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.876695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.062309 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.692 local terms energy: -147.289238 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: 0.186 (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: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -557.393301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.393301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.623013 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -156.411 Base-Backbone interact. energy: -0.003 local terms energy: -150.576094 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.230 (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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -558.946176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.946176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.350398 (E_RNA) where: Base-Base interactions energy: -404.382 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.003 local terms energy: -154.966112 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.404 (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: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -551.055885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.055885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.562018 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -155.380 Base-Backbone interact. energy: 0.095 local terms energy: -141.524602 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.506 (S_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: -551.880603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.421120 (E_RNA) where: Base-Base interactions energy: -411.617 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.156 local terms energy: -140.648299 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.541 (S_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: 422 Temperature: 0.900000 Total energy: -601.277420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.277420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.820112 (E_RNA) where: Base-Base interactions energy: -438.186 where: short stacking energy: -172.589 Base-Backbone interact. energy: -0.001 local terms energy: -163.632770 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -48.051 Dist. restrs. and SS energy: 0.543 (S_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: 422 Temperature: 0.950000 Total energy: -599.299249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.299249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.550561 (E_RNA) where: Base-Base interactions energy: -440.049 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.644 local terms energy: -159.457039 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -590.003527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.186156 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -166.450 Base-Backbone interact. energy: -0.001 local terms energy: -156.497648 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -36.589 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.183 (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: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -579.073622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.073622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.361301 (E_RNA) where: Base-Base interactions energy: -424.539 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.001 local terms energy: -154.821247 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.288 (S_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: 422 Temperature: 1.100000 Total energy: -575.015126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.015126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.517991 (E_RNA) where: Base-Base interactions energy: -422.365 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.001 local terms energy: -153.151736 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.503 (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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -583.173685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.173685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871640 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -164.540 Base-Backbone interact. energy: -0.281 local terms energy: -151.839235 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.698 (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: 422 Temperature: 1.200000 Total energy: -568.353947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.353947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.852380 (E_RNA) where: Base-Base interactions energy: -419.010 where: short stacking energy: -164.070 Base-Backbone interact. energy: -0.607 local terms energy: -149.235428 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.498 (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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -553.966473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.966473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407355 (E_RNA) where: Base-Base interactions energy: -415.503 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.276 local terms energy: -138.628730 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.770 Dist. restrs. and SS energy: 0.441 (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: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -555.943596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.943596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292594 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -155.332 Base-Backbone interact. energy: -0.001 local terms energy: -150.144926 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.349 (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: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -540.737813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.737813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.550092 (E_RNA) where: Base-Base interactions energy: -390.431 where: short stacking energy: -148.566 Base-Backbone interact. energy: -0.003 local terms energy: -151.116495 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.812 (S_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: 423 Temperature: 0.900000 Total energy: -599.353516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.353516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.924731 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.000 local terms energy: -160.998719 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.571 (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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -595.832219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.832219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.952735 (E_RNA) where: Base-Base interactions energy: -430.649 where: short stacking energy: -168.082 Base-Backbone interact. energy: -0.004 local terms energy: -165.300063 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -601.278726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.278726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.483910 (E_RNA) where: Base-Base interactions energy: -432.531 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.001 local terms energy: -168.951578 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.205 (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: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -586.207035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.207035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.532402 (E_RNA) where: Base-Base interactions energy: -431.289 where: short stacking energy: -168.750 Base-Backbone interact. energy: -0.166 local terms energy: -155.077828 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.325 (S_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: 423 Temperature: 1.100000 Total energy: -573.856584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.856584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.056984 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.001 local terms energy: -155.263025 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -556.994838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.994838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.187619 (E_RNA) where: Base-Base interactions energy: -409.985 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.362 local terms energy: -146.840052 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.193 (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: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -578.102792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.203030 (E_RNA) where: Base-Base interactions energy: -422.541 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.002 local terms energy: -155.660451 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.100 (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: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -570.436122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.436122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.718606 (E_RNA) where: Base-Base interactions energy: -420.275 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.123 local terms energy: -150.320507 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.282 (S_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: 423 Temperature: 1.300000 Total energy: -552.000037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.000037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759862 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.065 local terms energy: -143.533693 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.760 (S_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: 423 Temperature: 1.350000 Total energy: -551.531558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.531558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736666 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.609 local terms energy: -139.437659 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.205 (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: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -597.529138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.529138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.578162 (E_RNA) where: Base-Base interactions energy: -438.605 where: short stacking energy: -171.743 Base-Backbone interact. energy: -0.003 local terms energy: -158.969767 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.049 (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: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -602.353249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.582656 (E_RNA) where: Base-Base interactions energy: -436.728 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.001 local terms energy: -165.854174 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. 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: -584.401223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.401223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.595415 (E_RNA) where: Base-Base interactions energy: -425.449 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.326 local terms energy: -158.819875 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -583.529944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.529944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.811257 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -165.977 Base-Backbone interact. energy: -0.108 local terms energy: -156.501400 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.281 (S_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: 424 Temperature: 1.100000 Total energy: -578.589953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.589953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.036245 (E_RNA) where: Base-Base interactions energy: -420.080 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.001 local terms energy: -158.955727 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.446 (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: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -561.776819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.776819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.005134 (E_RNA) where: Base-Base interactions energy: -410.863 where: short stacking energy: -148.796 Base-Backbone interact. energy: -0.001 local terms energy: -151.140564 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -554.364188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.364188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.579291 (E_RNA) where: Base-Base interactions energy: -417.462 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.001 local terms energy: -137.116306 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -558.052652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.052652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.640162 (E_RNA) where: Base-Base interactions energy: -410.276 where: short stacking energy: -156.168 Base-Backbone interact. energy: -0.203 local terms energy: -148.160462 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.588 (S_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: 424 Temperature: 1.300000 Total energy: -543.659139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.659139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.330711 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.002 local terms energy: -128.884652 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.672 (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: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -532.135900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.135900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.277175 (E_RNA) where: Base-Base interactions energy: -403.351 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.002 local terms energy: -131.018272 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -607.700211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.881698 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -173.745 Base-Backbone interact. energy: -0.014 local terms energy: -169.072081 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.181 (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: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -590.323676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.323676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.724867 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.000 local terms energy: -166.663444 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.401 (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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -587.738541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.738541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.977779 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.001 local terms energy: -151.807759 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.239 (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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -583.189358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.662589 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -169.322 Base-Backbone interact. energy: -0.001 local terms energy: -153.693325 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -576.268522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.268522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.880066 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.437 local terms energy: -159.339970 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.612 (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: 9 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -571.817877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121612 (E_RNA) where: Base-Base interactions energy: -414.845 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.002 local terms energy: -157.274347 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -561.007803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.007803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451917 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -160.729 Base-Backbone interact. energy: -0.032 local terms energy: -149.906673 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.444 (S_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: 425 Temperature: 1.250000 Total energy: -544.543441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.543441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.680275 (E_RNA) where: Base-Base interactions energy: -405.567 where: short stacking energy: -148.712 Base-Backbone interact. energy: -0.986 local terms energy: -138.126522 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.137 (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: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -572.495817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.940989 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.126 local terms energy: -156.543707 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.445 (S_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: 425 Temperature: 1.350000 Total energy: -541.420057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.420057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.059835 (E_RNA) where: Base-Base interactions energy: -410.348 where: short stacking energy: -154.086 Base-Backbone interact. energy: -0.260 local terms energy: -132.324656 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -600.182494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.182494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.453035 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -170.875 Base-Backbone interact. energy: -0.000 local terms energy: -163.137468 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -50.246 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -598.373025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.373025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.781778 (E_RNA) where: Base-Base interactions energy: -437.940 where: short stacking energy: -170.519 Base-Backbone interact. energy: -0.001 local terms energy: -160.840653 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.409 (S_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: 426 Temperature: 1.000000 Total energy: -589.459418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.459418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.737348 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.212 local terms energy: -159.434654 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -50.994 Dist. restrs. and SS energy: 0.278 (S_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: 426 Temperature: 1.050000 Total energy: -569.036760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.036760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.111736 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.021 local terms energy: -146.680807 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -573.406214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.406214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.618250 (E_RNA) where: Base-Base interactions energy: -434.349 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.001 local terms energy: -139.269022 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.212 (S_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: 426 Temperature: 1.150000 Total energy: -572.670370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.670370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.080057 (E_RNA) where: Base-Base interactions energy: -420.655 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.000 local terms energy: -153.031061 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -568.131657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.801913 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -158.700 Base-Backbone interact. energy: 0.964 local terms energy: -156.806558 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.670 (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: 426 Temperature: 1.250000 Total energy: -543.342810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.342810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.251318 (E_RNA) where: Base-Base interactions energy: -421.872 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.007 local terms energy: -122.372087 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.909 (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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -544.779433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.779433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.069679 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.355 local terms energy: -132.012463 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.290 (S_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: 426 Temperature: 1.350000 Total energy: -534.655207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.655207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.114878 (E_RNA) where: Base-Base interactions energy: -393.047 where: short stacking energy: -144.253 Base-Backbone interact. energy: -0.042 local terms energy: -145.119463 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -603.780988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.780988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.105880 (E_RNA) where: Base-Base interactions energy: -439.197 where: short stacking energy: -172.558 Base-Backbone interact. energy: -0.042 local terms energy: -165.341387 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -595.410522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.410522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.214538 (E_RNA) where: Base-Base interactions energy: -436.506 where: short stacking energy: -168.765 Base-Backbone interact. energy: -0.010 local terms energy: -159.699139 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.804 (S_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: 427 Temperature: 1.000000 Total energy: -589.793024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.051343 (E_RNA) where: Base-Base interactions energy: -436.929 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.240 local terms energy: -152.882414 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.258 (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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -583.110107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.110107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.389719 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.001 local terms energy: -148.302206 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -48.247 Dist. restrs. and SS energy: 0.280 (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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -572.625808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.625808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.173881 (E_RNA) where: Base-Base interactions energy: -421.407 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.244 local terms energy: -151.522350 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.548 (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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -554.752543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.752543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.562747 (E_RNA) where: Base-Base interactions energy: -412.048 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.002 local terms energy: -148.870936 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -561.603716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.603716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.089521 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -152.820 Base-Backbone interact. energy: -0.003 local terms energy: -152.625721 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -552.499784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.499784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.089294 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.497 local terms energy: -143.310548 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.590 (S_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: 427 Temperature: 1.300000 Total energy: -555.131966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.131966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.508509 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -155.804 Base-Backbone interact. energy: 0.782 local terms energy: -149.511970 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.377 (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: 427 Temperature: 1.350000 Total energy: -539.895783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.895783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.730821 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.006 local terms energy: -138.364157 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -50.618 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -608.494967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.494967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.900314 (E_RNA) where: Base-Base interactions energy: -442.792 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.001 local terms energy: -166.107531 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.405 (S_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: 428 Temperature: 0.950000 Total energy: -595.757487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.757487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.950740 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.002 local terms energy: -170.464516 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.193 (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: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -581.007114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.007114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.225122 (E_RNA) where: Base-Base interactions energy: -425.338 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.282 local terms energy: -155.605486 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -580.411206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.411206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.633494 (E_RNA) where: Base-Base interactions energy: -426.957 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.012 local terms energy: -153.664711 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.222 (S_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: 428 Temperature: 1.100000 Total energy: -572.683373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.683373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.993089 (E_RNA) where: Base-Base interactions energy: -426.401 where: short stacking energy: -164.290 Base-Backbone interact. energy: -0.431 local terms energy: -146.161550 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.310 (S_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: 428 Temperature: 1.150000 Total energy: -561.400834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.400834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654204 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.011 local terms energy: -137.731157 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -554.413764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.413764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.830864 (E_RNA) where: Base-Base interactions energy: -421.477 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.005 local terms energy: -133.349494 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -555.834370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.241224 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.019 local terms energy: -138.029107 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.407 (S_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: 428 Temperature: 1.300000 Total energy: -552.409596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.409596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.246842 (E_RNA) where: Base-Base interactions energy: -397.524 where: short stacking energy: -149.996 Base-Backbone interact. energy: -0.052 local terms energy: -155.671001 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.837 (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: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -551.212087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.212087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.786245 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.006 local terms energy: -143.858414 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -607.081154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.251662 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.197 local terms energy: -174.064516 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.171 (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: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -593.392628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.392628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.753632 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -165.009 Base-Backbone interact. energy: -0.004 local terms energy: -157.801184 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.361 (S_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: 429 Temperature: 1.000000 Total energy: -589.553710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.838289 (E_RNA) where: Base-Base interactions energy: -425.139 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.017 local terms energy: -164.681573 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.285 (S_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: 429 Temperature: 1.050000 Total energy: -582.183095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.183095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.483697 (E_RNA) where: Base-Base interactions energy: -425.488 where: short stacking energy: -162.086 Base-Backbone interact. energy: 0.402 local terms energy: -157.397777 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -577.387982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.387982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.642757 (E_RNA) where: Base-Base interactions energy: -430.965 where: short stacking energy: -164.154 Base-Backbone interact. energy: -0.165 local terms energy: -146.512545 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.255 (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: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -571.575816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.086353 (E_RNA) where: Base-Base interactions energy: -412.169 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.002 local terms energy: -159.915796 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.511 (S_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: 429 Temperature: 1.200000 Total energy: -570.853296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.853296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237738 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.017 local terms energy: -149.158605 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 0.384 (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: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -549.125500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605757 (E_RNA) where: Base-Base interactions energy: -405.273 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.017 local terms energy: -144.315114 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.480 (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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -538.754934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.643623 (E_RNA) where: Base-Base interactions energy: -407.149 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.008 local terms energy: -132.486558 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.889 (S_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: 429 Temperature: 1.350000 Total energy: -551.752221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.752221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.013854 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -159.247 Base-Backbone interact. energy: -0.005 local terms energy: -144.374008 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 1.262 (S_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: 430 Temperature: 0.900000 Total energy: -601.980398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.207994 (E_RNA) where: Base-Base interactions energy: -433.305 where: short stacking energy: -170.075 Base-Backbone interact. energy: -0.001 local terms energy: -168.901867 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.228 (S_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: 430 Temperature: 0.950000 Total energy: -593.382781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.582963 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -167.805 Base-Backbone interact. energy: -0.002 local terms energy: -163.385412 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -580.765528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.765528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.090828 (E_RNA) where: Base-Base interactions energy: -419.911 where: short stacking energy: -158.438 Base-Backbone interact. energy: -0.005 local terms energy: -161.174226 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.325 (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: 430 Temperature: 1.050000 Total energy: -579.763827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.763827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.181150 (E_RNA) where: Base-Base interactions energy: -430.258 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.005 local terms energy: -149.918184 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -582.379945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.379945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.698052 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.123 local terms energy: -157.462609 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.318 (S_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: 430 Temperature: 1.150000 Total energy: -575.797808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.797808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.473217 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -168.532 Base-Backbone interact. energy: -0.292 local terms energy: -146.638145 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.675 (S_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: 430 Temperature: 1.200000 Total energy: -561.068234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895536 (E_RNA) where: Base-Base interactions energy: -418.924 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.004 local terms energy: -142.967257 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.827 (S_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: 430 Temperature: 1.250000 Total energy: -549.074661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.074661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.857353 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -158.203 Base-Backbone interact. energy: -0.240 local terms energy: -139.049761 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.783 (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: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -550.482272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.482272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.120418 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.001 local terms energy: -146.501618 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: 0.638 (S_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: 430 Temperature: 1.350000 Total energy: -536.092183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.092183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.479959 (E_RNA) where: Base-Base interactions energy: -397.482 where: short stacking energy: -149.096 Base-Backbone interact. energy: -0.024 local terms energy: -138.973934 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.388 (S_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: 431 Temperature: 0.900000 Total energy: -597.648450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.648450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.834720 (E_RNA) where: Base-Base interactions energy: -429.462 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.001 local terms energy: -168.372396 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.186 (S_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: 431 Temperature: 0.950000 Total energy: -600.808970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.808970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.907053 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -169.644 Base-Backbone interact. energy: -0.000 local terms energy: -168.447403 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.098 (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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -584.030101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.030101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.229862 (E_RNA) where: Base-Base interactions energy: -429.237 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.001 local terms energy: -154.991969 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -586.181369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.181369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.337445 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.008 local terms energy: -158.001093 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.156 (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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -573.593663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.593663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.322568 (E_RNA) where: Base-Base interactions energy: -427.549 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.004 local terms energy: -146.769745 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.729 (S_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: 431 Temperature: 1.150000 Total energy: -557.559101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.559101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.672705 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -158.248 Base-Backbone interact. energy: -0.043 local terms energy: -154.821094 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 1.114 (S_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: 431 Temperature: 1.200000 Total energy: -571.527386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.527386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692397 (E_RNA) where: Base-Base interactions energy: -418.706 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.003 local terms energy: -152.983154 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.165 (S_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: 431 Temperature: 1.250000 Total energy: -548.379587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.379587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.907988 (E_RNA) where: Base-Base interactions energy: -404.578 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.023 local terms energy: -144.306584 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.528 (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: 9 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -539.386376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.386376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.063331 (E_RNA) where: Base-Base interactions energy: -402.974 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.005 local terms energy: -137.083792 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -45.893 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: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -544.004027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.004027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.426675 (E_RNA) where: Base-Base interactions energy: -404.291 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.019 local terms energy: -140.116784 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -602.811320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.811320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.869783 (E_RNA) where: Base-Base interactions energy: -437.062 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.001 local terms energy: -165.807247 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.058 (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: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -586.208157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.208157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534145 (E_RNA) where: Base-Base interactions energy: -433.827 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.001 local terms energy: -152.705970 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.326 (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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -599.058670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.058670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.370817 (E_RNA) where: Base-Base interactions energy: -433.529 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.123 local terms energy: -165.719313 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -583.600868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.600868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.155206 (E_RNA) where: Base-Base interactions energy: -424.318 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.239 local terms energy: -159.598487 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.554 (S_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: 432 Temperature: 1.100000 Total energy: -569.198665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.198665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.047012 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.001 local terms energy: -157.872257 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.848 (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: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -578.618809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.618809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.682259 (E_RNA) where: Base-Base interactions energy: -417.751 where: short stacking energy: -160.778 Base-Backbone interact. energy: -0.001 local terms energy: -160.930947 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -555.053736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.053736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398605 (E_RNA) where: Base-Base interactions energy: -414.515 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.122 local terms energy: -141.481477 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -554.252896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.252896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.626332 (E_RNA) where: Base-Base interactions energy: -402.964 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.249 local terms energy: -151.413471 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.373 (S_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: 432 Temperature: 1.300000 Total energy: -556.492431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.492431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.855041 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -164.738 Base-Backbone interact. energy: -0.001 local terms energy: -138.104666 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.363 (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: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -526.740559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.740559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.376468 (E_RNA) where: Base-Base interactions energy: -401.192 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.004 local terms energy: -126.180121 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -601.589757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.589757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.671927 (E_RNA) where: Base-Base interactions energy: -440.496 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.003 local terms energy: -161.172536 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -603.933337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.933337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.272847 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -171.839 Base-Backbone interact. energy: -0.122 local terms energy: -165.133437 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.340 (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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -594.620222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.620222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.691983 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.008 local terms energy: -158.818983 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.072 (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: 8 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -571.971187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.971187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.181685 (E_RNA) where: Base-Base interactions energy: -418.301 where: short stacking energy: -164.810 Base-Backbone interact. energy: -1.347 local terms energy: -152.532788 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. 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: -587.193108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.193108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278149 (E_RNA) where: Base-Base interactions energy: -426.289 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.420 local terms energy: -160.568958 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.085 (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: 433 Temperature: 1.150000 Total energy: -563.164823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.377579 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.022 local terms energy: -147.136336 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -574.150958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.150958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.074533 (E_RNA) where: Base-Base interactions energy: -412.197 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.000 local terms energy: -162.877609 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -557.034844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.034844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.475314 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.007 local terms energy: -141.571090 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.440 (S_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: 433 Temperature: 1.300000 Total energy: -543.492273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.492273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.820064 (E_RNA) where: Base-Base interactions energy: -408.041 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.005 local terms energy: -135.774110 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -524.120516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.120516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.621530 (E_RNA) where: Base-Base interactions energy: -396.019 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.005 local terms energy: -128.597972 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -602.932961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.932961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.043831 (E_RNA) where: Base-Base interactions energy: -444.882 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.282 local terms energy: -157.880101 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -597.874941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.874941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.032635 (E_RNA) where: Base-Base interactions energy: -438.758 where: short stacking energy: -170.686 Base-Backbone interact. energy: -0.017 local terms energy: -159.257261 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.158 (S_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: 434 Temperature: 1.000000 Total energy: -583.597979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.597979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.198904 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.003 local terms energy: -170.595336 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -35.227 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -52.606 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -577.700467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.700467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.203991 (E_RNA) where: Base-Base interactions energy: -417.936 where: short stacking energy: -168.455 Base-Backbone interact. energy: -0.088 local terms energy: -160.179747 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -35.533 flat angles C4'-P-C4' energy: -34.925 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.504 (S_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: 434 Temperature: 1.100000 Total energy: -571.232365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.232365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.761996 (E_RNA) where: Base-Base interactions energy: -417.492 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.633 local terms energy: -153.637006 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.356 Dist. restrs. and SS energy: 0.530 (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: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -576.875089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.875089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.134021 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.001 local terms energy: -157.662450 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.259 (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: 6 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -553.572398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.572398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.062518 (E_RNA) where: Base-Base interactions energy: -409.601 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.006 local terms energy: -144.454634 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.490 (S_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: 434 Temperature: 1.250000 Total energy: -566.176360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.176360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.467728 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -162.295 Base-Backbone interact. energy: -0.001 local terms energy: -145.607987 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.291 (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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -516.674189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.674189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.909104 (E_RNA) where: Base-Base interactions energy: -396.493 where: short stacking energy: -148.683 Base-Backbone interact. energy: 0.232 local terms energy: -120.648192 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.235 (S_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: 434 Temperature: 1.350000 Total energy: -544.881385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.881385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.288463 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.001 local terms energy: -142.550191 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -600.951692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.951692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.171916 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.002 local terms energy: -167.161188 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.220 (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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -598.372270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.372270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.718045 (E_RNA) where: Base-Base interactions energy: -438.576 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.000 local terms energy: -160.141813 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.346 (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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -590.494941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.717637 (E_RNA) where: Base-Base interactions energy: -426.846 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.001 local terms energy: -163.870519 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.223 (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: 435 Temperature: 1.050000 Total energy: -576.941513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.941513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.178047 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.001 local terms energy: -156.318541 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.237 (S_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: 435 Temperature: 1.100000 Total energy: -569.030209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.030209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442783 (E_RNA) where: Base-Base interactions energy: -421.857 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.217 local terms energy: -147.368729 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.413 (S_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: 435 Temperature: 1.150000 Total energy: -563.761179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.761179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.881916 (E_RNA) where: Base-Base interactions energy: -417.705 where: short stacking energy: -160.714 Base-Backbone interact. energy: -0.001 local terms energy: -146.175283 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 0.121 (S_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: 435 Temperature: 1.200000 Total energy: -561.297257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.297257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.650457 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.002 local terms energy: -149.795456 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.353 (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: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -564.683642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.683642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.386020 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.019 local terms energy: -155.989685 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -524.781469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.781469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.174547 (E_RNA) where: Base-Base interactions energy: -396.537 where: short stacking energy: -152.902 Base-Backbone interact. energy: -0.075 local terms energy: -128.562332 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.393 (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: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -538.408680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.408680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.881517 (E_RNA) where: Base-Base interactions energy: -405.823 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.589 local terms energy: -132.469726 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -604.447196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.447196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.542591 (E_RNA) where: Base-Base interactions energy: -441.688 where: short stacking energy: -167.946 Base-Backbone interact. energy: -0.042 local terms energy: -162.812960 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.095 (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: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -602.111090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.111090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.187483 (E_RNA) where: Base-Base interactions energy: -441.931 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.001 local terms energy: -160.254755 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -603.087681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.087681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.339569 (E_RNA) where: Base-Base interactions energy: -434.267 where: short stacking energy: -168.979 Base-Backbone interact. energy: -0.001 local terms energy: -169.070757 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.252 (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: 436 Temperature: 1.050000 Total energy: -581.191676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.191676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.555384 (E_RNA) where: Base-Base interactions energy: -424.676 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.002 local terms energy: -156.877748 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. 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: -582.392098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.392098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.839853 (E_RNA) where: Base-Base interactions energy: -420.310 where: short stacking energy: -167.193 Base-Backbone interact. energy: -0.001 local terms energy: -162.528543 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. 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: -574.751980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.751980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.954119 (E_RNA) where: Base-Base interactions energy: -417.986 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.003 local terms energy: -156.964899 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.202 (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: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -573.864080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.864080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.256516 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -166.431 Base-Backbone interact. energy: -0.001 local terms energy: -156.010002 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -555.496224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.496224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.871104 (E_RNA) where: Base-Base interactions energy: -406.822 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.005 local terms energy: -149.044757 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: 0.375 (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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -556.147536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.147536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109584 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.755 local terms energy: -140.267173 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -510.858513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.858513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.786418 (E_RNA) where: Base-Base interactions energy: -383.028 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.014 local terms energy: -128.745040 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -48.462 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: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -609.799294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.799294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.926911 (E_RNA) where: Base-Base interactions energy: -441.723 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.001 local terms energy: -168.203610 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.128 (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: 437 Temperature: 0.950000 Total energy: -602.583542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.583542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.133867 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -170.265 Base-Backbone interact. energy: -0.000 local terms energy: -168.440822 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.550 (S_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: 437 Temperature: 1.000000 Total energy: -590.333588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.333588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.590603 (E_RNA) where: Base-Base interactions energy: -430.531 where: short stacking energy: -169.420 Base-Backbone interact. energy: -0.002 local terms energy: -160.057426 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.257 (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: 437 Temperature: 1.050000 Total energy: -586.036609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.036609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.276587 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.000 local terms energy: -160.513557 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.240 (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: 437 Temperature: 1.100000 Total energy: -557.299512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.299512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.968587 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.004 local terms energy: -138.984138 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.669 (S_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: 437 Temperature: 1.150000 Total energy: -567.395126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.011305 (E_RNA) where: Base-Base interactions energy: -410.857 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.072 local terms energy: -157.082334 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -567.989293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.729123 (E_RNA) where: Base-Base interactions energy: -412.738 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.014 local terms energy: -155.977173 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.740 (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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -562.342720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.756350 (E_RNA) where: Base-Base interactions energy: -410.827 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.601 local terms energy: -151.328555 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -552.449627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.449627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.709447 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.001 local terms energy: -144.757243 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -513.676511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.676511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.535810 (E_RNA) where: Base-Base interactions energy: -383.161 where: short stacking energy: -144.377 Base-Backbone interact. energy: -0.014 local terms energy: -131.360621 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 0.859 (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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -604.127069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.127069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.181595 (E_RNA) where: Base-Base interactions energy: -437.427 where: short stacking energy: -167.523 Base-Backbone interact. energy: -0.001 local terms energy: -166.754001 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.055 (S_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: 438 Temperature: 0.950000 Total energy: -598.828542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.828542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.947805 (E_RNA) where: Base-Base interactions energy: -435.796 where: short stacking energy: -172.081 Base-Backbone interact. energy: -0.002 local terms energy: -163.149957 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.119 (S_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: 438 Temperature: 1.000000 Total energy: -592.306691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.306691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.597996 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.399 local terms energy: -158.975510 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -585.259817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.259817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.043538 (E_RNA) where: Base-Base interactions energy: -428.152 where: short stacking energy: -163.574 Base-Backbone interact. energy: -0.004 local terms energy: -157.887054 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.784 (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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -581.603791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.603791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.377454 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.008 local terms energy: -158.834713 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.774 (S_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: 438 Temperature: 1.150000 Total energy: -558.318250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.318250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.887959 (E_RNA) where: Base-Base interactions energy: -415.050 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.002 local terms energy: -143.835931 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.570 (S_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: -565.304920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.620910 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.002 local terms energy: -143.211575 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.316 (S_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: 438 Temperature: 1.250000 Total energy: -551.704088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.704088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.291092 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -153.054 Base-Backbone interact. energy: 5.932 local terms energy: -150.145459 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.587 (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: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -514.416260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.416260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.627689 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -156.555 Base-Backbone interact. energy: 2.044 local terms energy: -130.452273 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -553.897491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.897491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328867 (E_RNA) where: Base-Base interactions energy: -409.141 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.413 local terms energy: -144.775114 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.431 (S_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: -602.594035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.594035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.659371 (E_RNA) where: Base-Base interactions energy: -439.869 where: short stacking energy: -170.886 Base-Backbone interact. energy: -0.001 local terms energy: -162.789129 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.065 (S_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: 439 Temperature: 0.950000 Total energy: -597.859982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.859982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178495 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -175.234 Base-Backbone interact. energy: -0.124 local terms energy: -155.940989 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.319 (S_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: 439 Temperature: 1.000000 Total energy: -581.742567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.269827 (E_RNA) where: Base-Base interactions energy: -430.472 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.007 local terms energy: -151.791442 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -46.262 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -587.052394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.052394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.218963 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -167.652 Base-Backbone interact. energy: -0.001 local terms energy: -159.122886 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. 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: -579.907910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.907910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.153639 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.000 local terms energy: -159.355590 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.246 (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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -561.283762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.693052 (E_RNA) where: Base-Base interactions energy: -417.321 where: short stacking energy: -165.646 Base-Backbone interact. energy: 0.890 local terms energy: -145.262248 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.409 (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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -558.435639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.435639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.630428 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.002 local terms energy: -142.045951 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.195 (S_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: 439 Temperature: 1.250000 Total energy: -548.372289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.372289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287587 (E_RNA) where: Base-Base interactions energy: -408.584 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.039 local terms energy: -140.664308 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -48.255 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: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -520.080206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.080206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.904496 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -149.354 Base-Backbone interact. energy: 0.721 local terms energy: -129.281599 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -42.798 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -537.475908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.475908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.970604 (E_RNA) where: Base-Base interactions energy: -396.457 where: short stacking energy: -154.773 Base-Backbone interact. energy: -0.289 local terms energy: -141.224607 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.495 (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: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -602.704532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.704532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.710923 (E_RNA) where: Base-Base interactions energy: -437.860 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -164.963389 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -31.529 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -599.957590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.957590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.066723 (E_RNA) where: Base-Base interactions energy: -438.302 where: short stacking energy: -167.118 Base-Backbone interact. energy: -0.417 local terms energy: -161.348236 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.109 (S_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: 440 Temperature: 1.000000 Total energy: -602.379539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.379539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765259 (E_RNA) where: Base-Base interactions energy: -440.450 where: short stacking energy: -172.858 Base-Backbone interact. energy: -0.001 local terms energy: -162.313831 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.386 (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: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -580.010150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.010150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.417809 (E_RNA) where: Base-Base interactions energy: -422.909 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.000 local terms energy: -157.508250 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.408 (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: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -568.482511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.482511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.696711 (E_RNA) where: Base-Base interactions energy: -420.199 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.122 local terms energy: -148.375501 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.214 (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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -570.447094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.447094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.338969 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.076 local terms energy: -148.376111 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -29.544 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -554.841131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.841131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.144846 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -154.738 Base-Backbone interact. energy: 0.467 local terms energy: -148.798899 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -559.901125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.901125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974422 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.008 local terms energy: -136.718173 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.073 (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: 440 Temperature: 1.300000 Total energy: -529.140770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.140770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.649460 (E_RNA) where: Base-Base interactions energy: -392.041 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.003 local terms energy: -137.605891 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -536.317147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.317147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.212255 (E_RNA) where: Base-Base interactions energy: -401.482 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.003 local terms energy: -135.726577 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.895 (S_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: 441 Temperature: 0.900000 Total energy: -598.877612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.877612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173906 (E_RNA) where: Base-Base interactions energy: -432.513 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.284 local terms energy: -167.691113 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -32.931 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -594.188539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.188539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.597000 (E_RNA) where: Base-Base interactions energy: -433.640 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.108 local terms energy: -160.849481 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -51.220 Dist. restrs. and SS energy: 0.408 (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: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -591.696042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.696042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.947222 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.001 local terms energy: -163.923777 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -579.050138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.050138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.327557 (E_RNA) where: Base-Base interactions energy: -421.578 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.469 local terms energy: -157.280741 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -574.381735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.381735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.840955 (E_RNA) where: Base-Base interactions energy: -432.817 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.001 local terms energy: -142.022105 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.459 (S_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: 441 Temperature: 1.150000 Total energy: -572.497211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.497211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.628618 (E_RNA) where: Base-Base interactions energy: -418.133 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.001 local terms energy: -154.495367 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -26.489 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.131 (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: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -555.262592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.262592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.381558 (E_RNA) where: Base-Base interactions energy: -416.020 where: short stacking energy: -157.490 Base-Backbone interact. energy: -0.015 local terms energy: -140.855458 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -562.324201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.324201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.212529 (E_RNA) where: Base-Base interactions energy: -406.049 where: short stacking energy: -162.531 Base-Backbone interact. energy: -0.010 local terms energy: -157.153332 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -526.677754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.677754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.110848 (E_RNA) where: Base-Base interactions energy: -403.884 where: short stacking energy: -149.001 Base-Backbone interact. energy: 0.164 local terms energy: -123.390822 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.433 (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: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -529.971105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.971105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.529099 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.043 local terms energy: -128.278615 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -605.465191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.465191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783019 (E_RNA) where: Base-Base interactions energy: -439.579 where: short stacking energy: -173.183 Base-Backbone interact. energy: -0.001 local terms energy: -166.203648 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.318 (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: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -599.316267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.316267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.702375 (E_RNA) where: Base-Base interactions energy: -442.029 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.041 local terms energy: -157.632509 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -594.796493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.796493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.160072 (E_RNA) where: Base-Base interactions energy: -424.454 where: short stacking energy: -165.308 Base-Backbone interact. energy: -0.007 local terms energy: -170.698664 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -580.398423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.904799 (E_RNA) where: Base-Base interactions energy: -423.968 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.159 local terms energy: -156.777733 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.506 (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: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -575.082960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.082960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342077 (E_RNA) where: Base-Base interactions energy: -419.525 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.000 local terms energy: -155.816769 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -575.957378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.007270 (E_RNA) where: Base-Base interactions energy: -428.420 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.003 local terms energy: -147.585190 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.050 (S_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: 442 Temperature: 1.200000 Total energy: -560.851789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.851789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004767 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.001 local terms energy: -144.762092 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.153 (S_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: 442 Temperature: 1.250000 Total energy: -549.513712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.513712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.011664 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -156.740 Base-Backbone interact. energy: -0.015 local terms energy: -140.119512 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -541.285095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.285095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.722392 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -157.247 Base-Backbone interact. energy: -0.002 local terms energy: -125.697639 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -10.815 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.437 (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: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -545.140802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.140802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.446741 (E_RNA) where: Base-Base interactions energy: -410.595 where: short stacking energy: -154.969 Base-Backbone interact. energy: -0.311 local terms energy: -135.541016 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 1.306 (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: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -606.723109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.723109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104785 (E_RNA) where: Base-Base interactions energy: -437.809 where: short stacking energy: -170.985 Base-Backbone interact. energy: -0.361 local terms energy: -168.934394 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -597.701173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.701173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.009442 (E_RNA) where: Base-Base interactions energy: -441.103 where: short stacking energy: -173.498 Base-Backbone interact. energy: -0.123 local terms energy: -156.783939 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.308 (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: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -591.000589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.000589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.013925 (E_RNA) where: Base-Base interactions energy: -434.190 where: short stacking energy: -166.421 Base-Backbone interact. energy: -0.003 local terms energy: -156.820950 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -592.701272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.701272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.752461 (E_RNA) where: Base-Base interactions energy: -436.220 where: short stacking energy: -171.429 Base-Backbone interact. energy: -0.001 local terms energy: -156.531292 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.051 (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: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -564.969596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.969596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.521907 (E_RNA) where: Base-Base interactions energy: -424.482 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.540 local terms energy: -140.499623 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.552 (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: 4 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -576.048850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.809999 (E_RNA) where: Base-Base interactions energy: -420.305 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.005 local terms energy: -157.215366 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -570.150214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.150214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.491257 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.082 local terms energy: -149.529706 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -543.924552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.924552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.178147 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -148.779 Base-Backbone interact. energy: -0.009 local terms energy: -146.131454 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 1.254 (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: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -535.256949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.256949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.465239 (E_RNA) where: Base-Base interactions energy: -410.466 where: short stacking energy: -157.798 Base-Backbone interact. energy: -0.006 local terms energy: -126.751021 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -534.496581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.496581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.832489 (E_RNA) where: Base-Base interactions energy: -394.773 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.023 local terms energy: -140.036974 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -598.077070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.077070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.006117 (E_RNA) where: Base-Base interactions energy: -439.797 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.303 local terms energy: -158.906294 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -588.412012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.412012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.529496 (E_RNA) where: Base-Base interactions energy: -434.863 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.018 local terms energy: -153.648402 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -590.862480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.862480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.197723 (E_RNA) where: Base-Base interactions energy: -428.118 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.001 local terms energy: -163.078673 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.335 (S_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: 444 Temperature: 1.050000 Total energy: -580.427588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.427588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.625827 (E_RNA) where: Base-Base interactions energy: -424.796 where: short stacking energy: -162.891 Base-Backbone interact. energy: -0.001 local terms energy: -155.828490 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -50.318 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -571.752875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.102208 (E_RNA) where: Base-Base interactions energy: -428.266 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.002 local terms energy: -143.833989 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.349 (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: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -562.810045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.810045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.211567 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.001 local terms energy: -148.787511 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.402 (S_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: 444 Temperature: 1.200000 Total energy: -556.782549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.782549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.052469 (E_RNA) where: Base-Base interactions energy: -410.316 where: short stacking energy: -158.526 Base-Backbone interact. energy: -0.590 local terms energy: -146.145861 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.270 (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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -557.880269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.880269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058572 (E_RNA) where: Base-Base interactions energy: -410.749 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.005 local terms energy: -147.304676 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.178 (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: 9 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -542.721379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.721379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103465 (E_RNA) where: Base-Base interactions energy: -408.844 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.122 local terms energy: -138.608174 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -537.952032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.952032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.482358 (E_RNA) where: Base-Base interactions energy: -395.079 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.591 local terms energy: -142.812088 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -602.994926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.994926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.057025 (E_RNA) where: Base-Base interactions energy: -443.647 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.000 local terms energy: -159.409189 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.062 (S_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: 445 Temperature: 0.950000 Total energy: -597.665889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.665889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772504 (E_RNA) where: Base-Base interactions energy: -438.910 where: short stacking energy: -174.067 Base-Backbone interact. energy: -0.000 local terms energy: -158.862458 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -575.207340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.560752 (E_RNA) where: Base-Base interactions energy: -422.449 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.247 local terms energy: -152.864353 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.353 (S_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: 445 Temperature: 1.050000 Total energy: -579.354310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.354310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552875 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.001 local terms energy: -147.793670 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 0.199 (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: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -573.803422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.803422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.851373 (E_RNA) where: Base-Base interactions energy: -416.981 where: short stacking energy: -161.467 Base-Backbone interact. energy: -0.001 local terms energy: -156.869282 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -567.696752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.985406 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.126 local terms energy: -149.403966 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.289 (S_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: 445 Temperature: 1.200000 Total energy: -544.180111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.180111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.536292 (E_RNA) where: Base-Base interactions energy: -417.383 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.010 local terms energy: -127.143553 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.356 (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: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -556.855809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.855809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.083565 (E_RNA) where: Base-Base interactions energy: -402.361 where: short stacking energy: -149.686 Base-Backbone interact. energy: -0.003 local terms energy: -154.719307 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -524.101195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.101195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.875196 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -143.626 Base-Backbone interact. energy: -0.091 local terms energy: -130.531815 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.774 (S_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: 445 Temperature: 1.350000 Total energy: -532.886777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.886777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.433385 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -148.852 Base-Backbone interact. energy: -0.001 local terms energy: -135.616896 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -598.717218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.717218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.183058 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -166.551 Base-Backbone interact. energy: -0.002 local terms energy: -169.156632 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.466 (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: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -602.076040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.076040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.173272 (E_RNA) where: Base-Base interactions energy: -442.332 where: short stacking energy: -172.736 Base-Backbone interact. energy: -0.046 local terms energy: -159.795141 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -52.023 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -589.207137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.207137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.317837 (E_RNA) where: Base-Base interactions energy: -431.300 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.001 local terms energy: -158.017045 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.111 (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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -567.973006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.973006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.249282 (E_RNA) where: Base-Base interactions energy: -418.958 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.001 local terms energy: -149.668634 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -570.974853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.558966 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -153.151 Base-Backbone interact. energy: -0.003 local terms energy: -156.306485 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.584 (S_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: 446 Temperature: 1.150000 Total energy: -566.946100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.946100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.032868 (E_RNA) where: Base-Base interactions energy: -419.180 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.001 local terms energy: -147.852322 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.087 (S_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: 446 Temperature: 1.200000 Total energy: -569.534854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.534854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.691048 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.000 local terms energy: -149.055216 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -532.509479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.509479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.753172 (E_RNA) where: Base-Base interactions energy: -405.504 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.003 local terms energy: -127.245699 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.244 (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: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -540.576002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477060 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -153.936 Base-Backbone interact. energy: -0.240 local terms energy: -135.729095 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.901 (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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -504.668939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.668939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.180681 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -146.836 Base-Backbone interact. energy: 0.241 local terms energy: -123.682049 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -41.521 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -604.442683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.442683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.647103 (E_RNA) where: Base-Base interactions energy: -433.693 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.587 local terms energy: -170.367246 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.204 (S_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: 447 Temperature: 0.950000 Total energy: -599.477668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.477668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255475 (E_RNA) where: Base-Base interactions energy: -432.356 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.001 local terms energy: -167.898201 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -588.151971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.151971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157456 (E_RNA) where: Base-Base interactions energy: -425.548 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.004 local terms energy: -163.604729 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -576.229731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.229731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.891515 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.294 local terms energy: -157.454047 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.662 (S_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: 447 Temperature: 1.100000 Total energy: -578.212415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.212415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.223577 (E_RNA) where: Base-Base interactions energy: -421.977 where: short stacking energy: -164.044 Base-Backbone interact. energy: -0.160 local terms energy: -156.270775 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -581.056928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.056928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425289 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.141 local terms energy: -159.774481 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.368 (S_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: 447 Temperature: 1.200000 Total energy: -567.800817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.257093 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.631 local terms energy: -156.459895 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.456 (S_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: 447 Temperature: 1.250000 Total energy: -537.740351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.740351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.416716 (E_RNA) where: Base-Base interactions energy: -396.211 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.028 local terms energy: -143.068854 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -544.654618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.654618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.191425 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -155.297 Base-Backbone interact. energy: -0.004 local terms energy: -138.065804 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 0.537 (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: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -512.794361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.794361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.591057 (E_RNA) where: Base-Base interactions energy: -367.710 where: short stacking energy: -139.457 Base-Backbone interact. energy: -0.157 local terms energy: -145.724178 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -44.120 Dist. restrs. and SS energy: 0.797 (S_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: 448 Temperature: 0.900000 Total energy: -608.066660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.066660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585372 (E_RNA) where: Base-Base interactions energy: -448.107 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.042 local terms energy: -160.437186 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -51.089 Dist. restrs. and SS energy: 0.519 (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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -594.283035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.283035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.516392 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.239 local terms energy: -164.784371 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.233 (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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -587.170566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.170566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408699 (E_RNA) where: Base-Base interactions energy: -430.420 where: short stacking energy: -162.545 Base-Backbone interact. energy: -0.041 local terms energy: -156.947615 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -573.827118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.827118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.996888 (E_RNA) where: Base-Base interactions energy: -414.832 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.413 local terms energy: -159.752079 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -49.319 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -574.422962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.422962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817659 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -153.049 Base-Backbone interact. energy: -0.291 local terms energy: -155.308220 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -572.944417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.944417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181906 (E_RNA) where: Base-Base interactions energy: -416.655 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.002 local terms energy: -156.524719 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: 0.237 (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: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -548.719677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.719677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.221581 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.003 local terms energy: -147.346991 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -548.591360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.591360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088373 (E_RNA) where: Base-Base interactions energy: -409.297 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.420 local terms energy: -139.371861 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -527.055740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.055740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.564203 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.002 local terms energy: -134.179573 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 1.508 (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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -537.104141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.104141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.913492 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -159.551 Base-Backbone interact. energy: -0.010 local terms energy: -129.017945 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.809 (S_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: 449 Temperature: 0.900000 Total energy: -611.285299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.285299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.772779 (E_RNA) where: Base-Base interactions energy: -443.257 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.000 local terms energy: -168.515826 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -598.328351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.328351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.428175 (E_RNA) where: Base-Base interactions energy: -435.206 where: short stacking energy: -171.904 Base-Backbone interact. energy: -0.000 local terms energy: -163.222393 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.100 (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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -590.143942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.143942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172771 (E_RNA) where: Base-Base interactions energy: -438.291 where: short stacking energy: -168.405 Base-Backbone interact. energy: 0.270 local terms energy: -152.151536 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.029 (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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -581.337935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.337935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.557472 (E_RNA) where: Base-Base interactions energy: -418.819 where: short stacking energy: -162.850 Base-Backbone interact. energy: -0.003 local terms energy: -163.218447 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -587.544902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.544902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.881188 (E_RNA) where: Base-Base interactions energy: -421.702 where: short stacking energy: -163.601 Base-Backbone interact. energy: -0.002 local terms energy: -166.177810 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.336 (S_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: 449 Temperature: 1.150000 Total energy: -563.447387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.447387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.945792 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.042 local terms energy: -152.421481 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. 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: -555.582303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.582303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.379177 (E_RNA) where: Base-Base interactions energy: -417.040 where: short stacking energy: -164.820 Base-Backbone interact. energy: -0.016 local terms energy: -140.412733 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -553.473019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.473019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.140934 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -152.783 Base-Backbone interact. energy: -0.053 local terms energy: -149.112043 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 0.668 (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: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -525.256888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.256888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.713586 (E_RNA) where: Base-Base interactions energy: -391.486 where: short stacking energy: -141.497 Base-Backbone interact. energy: -0.004 local terms energy: -134.223696 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.457 (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: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -523.417076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.417076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.238246 (E_RNA) where: Base-Base interactions energy: -398.879 where: short stacking energy: -149.075 Base-Backbone interact. energy: -0.005 local terms energy: -125.353793 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.821 (S_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: 450 Temperature: 0.900000 Total energy: -610.182706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.182706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235982 (E_RNA) where: Base-Base interactions energy: -447.316 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.000 local terms energy: -162.919132 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -594.577818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.577818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.801395 (E_RNA) where: Base-Base interactions energy: -432.795 where: short stacking energy: -168.172 Base-Backbone interact. energy: -0.001 local terms energy: -162.006219 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.224 (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: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -590.499306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674912 (E_RNA) where: Base-Base interactions energy: -432.763 where: short stacking energy: -165.246 Base-Backbone interact. energy: -0.247 local terms energy: -158.978436 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -578.188599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.188599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.607761 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -162.150 Base-Backbone interact. energy: -0.057 local terms energy: -154.832194 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -50.811 Dist. restrs. and SS energy: 0.419 (S_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: 450 Temperature: 1.100000 Total energy: -571.079292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863843 (E_RNA) where: Base-Base interactions energy: -407.730 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.001 local terms energy: -164.132287 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.785 (S_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: -566.616100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.616100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064621 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.016 local terms energy: -154.443061 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.449 (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: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -560.445227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.865095 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.151 local terms energy: -142.329095 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.420 (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: 450 Temperature: 1.250000 Total energy: -554.117005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.117005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.761821 (E_RNA) where: Base-Base interactions energy: -406.717 where: short stacking energy: -155.895 Base-Backbone interact. energy: -0.003 local terms energy: -148.041818 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -551.710437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.710437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.538222 (E_RNA) where: Base-Base interactions energy: -415.802 where: short stacking energy: -160.089 Base-Backbone interact. energy: -0.002 local terms energy: -138.719571 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -554.419985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.419985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.851718 (E_RNA) where: Base-Base interactions energy: -414.179 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.005 local terms energy: -140.667385 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.432 (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: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -604.162137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.162137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.286684 (E_RNA) where: Base-Base interactions energy: -434.708 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.001 local terms energy: -169.576966 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.125 (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: 451 Temperature: 0.950000 Total energy: -601.224645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.224645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.752978 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.004 local terms energy: -170.169823 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.528 (S_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: 451 Temperature: 1.000000 Total energy: -587.232408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.232408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.592670 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -167.727 Base-Backbone interact. energy: -0.003 local terms energy: -160.027865 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.360 (S_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: 451 Temperature: 1.050000 Total energy: -586.410911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.966921 (E_RNA) where: Base-Base interactions energy: -433.980 where: short stacking energy: -173.054 Base-Backbone interact. energy: -0.000 local terms energy: -152.986252 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.556 (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: 8 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -582.143864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.143864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.296487 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.744 local terms energy: -150.617866 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: 0.153 (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: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -570.419356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.419356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953951 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.007 local terms energy: -157.963672 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.535 (S_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: 451 Temperature: 1.200000 Total energy: -563.865616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301316 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.012 local terms energy: -145.970135 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.436 (S_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: 451 Temperature: 1.250000 Total energy: -556.626260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.626260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.169198 (E_RNA) where: Base-Base interactions energy: -422.929 where: short stacking energy: -157.060 Base-Backbone interact. energy: 0.894 local terms energy: -135.145912 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -552.115777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.115777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.259461 (E_RNA) where: Base-Base interactions energy: -398.359 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.295 local terms energy: -154.605120 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 1.144 (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: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -529.388580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.388580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.323034 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.018 local terms energy: -148.743819 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.327 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: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -601.753082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.753082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.913662 (E_RNA) where: Base-Base interactions energy: -438.076 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.002 local terms energy: -163.836116 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.161 (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: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -597.065981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.065981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.224296 (E_RNA) where: Base-Base interactions energy: -432.765 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.197 local terms energy: -165.261983 where: bonds (distance) C4'-P energy: -34.742 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 1.158 (S_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: 452 Temperature: 1.000000 Total energy: -586.833375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192666 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.005 local terms energy: -164.889293 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.359 (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: 452 Temperature: 1.050000 Total energy: -581.315992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.315992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.654440 (E_RNA) where: Base-Base interactions energy: -417.976 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.001 local terms energy: -163.677571 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.338 (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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -574.316279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.316279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.514972 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.001 local terms energy: -151.064570 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.199 (S_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: 452 Temperature: 1.150000 Total energy: -573.504987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.720138 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -163.901 Base-Backbone interact. energy: -0.001 local terms energy: -151.971167 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.215 (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: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -551.558712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.558712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.756727 (E_RNA) where: Base-Base interactions energy: -413.640 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.055 local terms energy: -138.061985 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.198 (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: 452 Temperature: 1.250000 Total energy: -551.786778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.786778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.473740 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.004 local terms energy: -141.781036 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.687 (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: 6 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -526.844012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.844012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.206586 (E_RNA) where: Base-Base interactions energy: -394.415 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.004 local terms energy: -132.786752 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.363 (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: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -526.503474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.503474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.655604 (E_RNA) where: Base-Base interactions energy: -390.099 where: short stacking energy: -149.226 Base-Backbone interact. energy: 1.595 local terms energy: -139.151596 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 1.152 (S_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: -602.730981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.730981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.949283 (E_RNA) where: Base-Base interactions energy: -437.207 where: short stacking energy: -171.963 Base-Backbone interact. energy: -0.000 local terms energy: -165.741842 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.218 (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: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -599.979634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.663392 (E_RNA) where: Base-Base interactions energy: -427.857 where: short stacking energy: -164.432 Base-Backbone interact. energy: -0.577 local terms energy: -172.229392 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -589.211404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.211404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394575 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.280 local terms energy: -158.885880 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.183 (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: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -582.895432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.895432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.350551 (E_RNA) where: Base-Base interactions energy: -419.891 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.001 local terms energy: -163.458174 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.455 (S_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: 453 Temperature: 1.100000 Total energy: -580.493622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.493622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938654 (E_RNA) where: Base-Base interactions energy: -425.728 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.002 local terms energy: -155.209241 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -26.836 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 0.445 (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: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -584.768178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.218325 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.002 local terms energy: -157.665540 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.450 (S_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: 453 Temperature: 1.200000 Total energy: -558.986839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.986839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412368 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.002 local terms energy: -152.202247 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.426 (S_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: -552.299402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.299402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558566 (E_RNA) where: Base-Base interactions energy: -420.019 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.079 local terms energy: -132.460917 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -524.803851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.803851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.319396 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.295 local terms energy: -119.366964 where: bonds (distance) C4'-P energy: -2.976 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.516 (S_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: 453 Temperature: 1.350000 Total energy: -527.044134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.044134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.975168 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.056 local terms energy: -135.959122 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -609.425907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.425907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.628283 (E_RNA) where: Base-Base interactions energy: -445.215 where: short stacking energy: -175.438 Base-Backbone interact. energy: -0.001 local terms energy: -164.413143 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -52.458 Dist. restrs. and SS energy: 0.202 (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: 4 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -591.926709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.926709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.103290 (E_RNA) where: Base-Base interactions energy: -430.213 where: short stacking energy: -167.602 Base-Backbone interact. energy: -0.008 local terms energy: -162.557409 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -582.476121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.476121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733585 (E_RNA) where: Base-Base interactions energy: -430.210 where: short stacking energy: -166.959 Base-Backbone interact. energy: -0.157 local terms energy: -152.366228 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.257 (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: 454 Temperature: 1.050000 Total energy: -591.839527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.975753 (E_RNA) where: Base-Base interactions energy: -429.062 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.000 local terms energy: -162.913753 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -26.906 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.136 (S_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: 454 Temperature: 1.100000 Total energy: -581.901650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.901650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.241598 (E_RNA) where: Base-Base interactions energy: -427.415 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.000 local terms energy: -154.826217 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.340 (S_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: 454 Temperature: 1.150000 Total energy: -574.418737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.418737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.582289 (E_RNA) where: Base-Base interactions energy: -416.603 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.000 local terms energy: -157.979538 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.164 (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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -558.490055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.490055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.148318 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.020 local terms energy: -146.790417 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.658 (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: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -546.724347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.724347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.377474 (E_RNA) where: Base-Base interactions energy: -418.281 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.003 local terms energy: -129.092934 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.653 (S_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: 454 Temperature: 1.300000 Total energy: -555.547665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030677 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.003 local terms energy: -141.823744 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -518.578185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.578185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.064086 (E_RNA) where: Base-Base interactions energy: -386.519 where: short stacking energy: -145.817 Base-Backbone interact. energy: -0.004 local terms energy: -132.540776 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.486 (S_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: -598.999614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.999614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.344747 (E_RNA) where: Base-Base interactions energy: -442.423 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.002 local terms energy: -156.919619 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.345 (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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -591.251188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.251188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.354533 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.004 local terms energy: -159.087240 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -587.688256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.688256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.047251 (E_RNA) where: Base-Base interactions energy: -438.932 where: short stacking energy: -165.662 Base-Backbone interact. energy: -0.003 local terms energy: -150.887122 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -591.041702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.041702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.314416 (E_RNA) where: Base-Base interactions energy: -433.389 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.589 local terms energy: -157.335960 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -53.277 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. 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: -562.930536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.930536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.366232 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -157.171 Base-Backbone interact. energy: -0.211 local terms energy: -147.289059 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.436 (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: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -557.795102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.795102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.414722 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.001 local terms energy: -143.284696 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.620 (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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -559.310402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.310402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.505984 (E_RNA) where: Base-Base interactions energy: -415.678 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.001 local terms energy: -143.827265 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.196 (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: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -545.111570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.111570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560523 (E_RNA) where: Base-Base interactions energy: -402.250 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.003 local terms energy: -147.122060 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.814 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -541.981383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.981383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.056403 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -161.232 Base-Backbone interact. energy: 0.199 local terms energy: -126.285490 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -521.077842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.077842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.404464 (E_RNA) where: Base-Base interactions energy: -390.991 where: short stacking energy: -144.939 Base-Backbone interact. energy: -0.447 local terms energy: -130.966850 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -43.293 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -604.121453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.121453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.290224 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -166.086 Base-Backbone interact. energy: -0.005 local terms energy: -167.886818 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -52.024 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -597.528922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.528922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.663957 (E_RNA) where: Base-Base interactions energy: -437.021 where: short stacking energy: -174.535 Base-Backbone interact. energy: -0.002 local terms energy: -160.640837 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 0.135 (S_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: -591.136989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.136989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.179065 (E_RNA) where: Base-Base interactions energy: -437.251 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.001 local terms energy: -153.926789 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.042 (S_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: 456 Temperature: 1.050000 Total energy: -592.390918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561172 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -165.634 Base-Backbone interact. energy: -0.000 local terms energy: -168.937289 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -51.897 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -565.754226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.754226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.160012 (E_RNA) where: Base-Base interactions energy: -420.975 where: short stacking energy: -156.335 Base-Backbone interact. energy: -0.001 local terms energy: -145.183851 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.406 (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: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -564.204399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.204399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.847337 (E_RNA) where: Base-Base interactions energy: -408.698 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.217 local terms energy: -155.932070 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.643 (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: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -570.363441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.363441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880626 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.026 local terms energy: -157.686065 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.517 (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: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -551.132957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.132957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.632960 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.018 local terms energy: -148.654502 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -545.634529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.634529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.889066 (E_RNA) where: Base-Base interactions energy: -411.425 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.003 local terms energy: -136.544799 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -538.645177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.645177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328558 (E_RNA) where: Base-Base interactions energy: -401.364 where: short stacking energy: -153.480 Base-Backbone interact. energy: -0.002 local terms energy: -137.962980 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -602.868834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.868834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997675 (E_RNA) where: Base-Base interactions energy: -447.373 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.006 local terms energy: -155.618334 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -596.757806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.757806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.047006 (E_RNA) where: Base-Base interactions energy: -428.036 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.215 local terms energy: -168.796638 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.289 (S_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: -586.233995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.233995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.434322 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -162.259 Base-Backbone interact. energy: -0.000 local terms energy: -161.634907 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -581.307159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.307159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.678359 (E_RNA) where: Base-Base interactions energy: -432.401 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.008 local terms energy: -151.848160 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.579 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -555.368847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.368847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.411637 (E_RNA) where: Base-Base interactions energy: -403.172 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.042 local terms energy: -153.197177 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -560.831175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.831175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662587 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -159.027 Base-Backbone interact. energy: 3.024 local terms energy: -150.168568 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -46.629 Dist. restrs. and SS energy: 0.831 (S_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: 457 Temperature: 1.200000 Total energy: -565.147509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.343105 (E_RNA) where: Base-Base interactions energy: -411.227 where: short stacking energy: -158.854 Base-Backbone interact. energy: -0.212 local terms energy: -153.904073 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.196 (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: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -550.223077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.223077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.636727 (E_RNA) where: Base-Base interactions energy: -410.707 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.042 local terms energy: -142.246262 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -545.143230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.143230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.555858 (E_RNA) where: Base-Base interactions energy: -404.974 where: short stacking energy: -150.354 Base-Backbone interact. energy: -0.001 local terms energy: -145.491440 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -537.272250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.272250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.794327 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.416 local terms energy: -141.173041 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -594.974760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.974760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.201357 (E_RNA) where: Base-Base interactions energy: -426.549 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.126 local terms energy: -168.525827 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.227 (S_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: 458 Temperature: 0.950000 Total energy: -595.438307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636268 (E_RNA) where: Base-Base interactions energy: -438.471 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.002 local terms energy: -157.163242 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.198 (S_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: 458 Temperature: 1.000000 Total energy: -596.902921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.218010 (E_RNA) where: Base-Base interactions energy: -435.510 where: short stacking energy: -172.648 Base-Backbone interact. energy: -0.001 local terms energy: -162.104936 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -576.803723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.803723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929742 (E_RNA) where: Base-Base interactions energy: -421.121 where: short stacking energy: -161.588 Base-Backbone interact. energy: 0.276 local terms energy: -156.084343 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.126 (S_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: 458 Temperature: 1.100000 Total energy: -586.543014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.543014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.003824 (E_RNA) where: Base-Base interactions energy: -429.334 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.001 local terms energy: -157.669036 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.461 (S_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: 458 Temperature: 1.150000 Total energy: -574.667780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.667780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737952 (E_RNA) where: Base-Base interactions energy: -424.262 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.575 local terms energy: -150.900886 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -47.815 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -563.102546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.102546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596852 (E_RNA) where: Base-Base interactions energy: -415.284 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.001 local terms energy: -148.311930 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -542.766376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.766376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.419721 (E_RNA) where: Base-Base interactions energy: -401.139 where: short stacking energy: -153.438 Base-Backbone interact. energy: -0.619 local terms energy: -143.165845 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -538.094735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.094735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.569850 (E_RNA) where: Base-Base interactions energy: -402.671 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.002 local terms energy: -137.037908 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -524.895430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.895430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.580296 (E_RNA) where: Base-Base interactions energy: -389.268 where: short stacking energy: -144.397 Base-Backbone interact. energy: -0.024 local terms energy: -138.153815 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -604.545720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.545720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.588546 (E_RNA) where: Base-Base interactions energy: -444.524 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.019 local terms energy: -160.045994 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -52.364 Dist. restrs. and SS energy: 0.043 (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: 4 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -600.918477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.918477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.282727 (E_RNA) where: Base-Base interactions energy: -439.155 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.290 local terms energy: -162.053797 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -36.166 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -51.011 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -592.241966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.241966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659109 (E_RNA) where: Base-Base interactions energy: -434.370 where: short stacking energy: -168.724 Base-Backbone interact. energy: -0.041 local terms energy: -158.247937 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -588.956726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287455 (E_RNA) where: Base-Base interactions energy: -431.097 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.000 local terms energy: -158.190166 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.331 (S_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: 459 Temperature: 1.100000 Total energy: -569.120749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.120749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.718939 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -160.919 Base-Backbone interact. energy: -0.274 local terms energy: -147.608458 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.598 (S_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: -564.150891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.150891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014079 (E_RNA) where: Base-Base interactions energy: -425.508 where: short stacking energy: -170.810 Base-Backbone interact. energy: -0.019 local terms energy: -139.487487 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -552.687798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.687798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.970052 (E_RNA) where: Base-Base interactions energy: -407.207 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.001 local terms energy: -145.843735 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -545.076272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.076272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.390621 (E_RNA) where: Base-Base interactions energy: -408.743 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.157 local terms energy: -136.490375 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: 0.314 (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: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -546.519629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.519629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.005130 (E_RNA) where: Base-Base interactions energy: -407.038 where: short stacking energy: -156.397 Base-Backbone interact. energy: -0.180 local terms energy: -139.787035 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.486 (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: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -529.464566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.464566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.249932 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.007 local terms energy: -130.331105 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -608.902565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.902565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.259143 (E_RNA) where: Base-Base interactions energy: -435.310 where: short stacking energy: -170.106 Base-Backbone interact. energy: -0.003 local terms energy: -173.946944 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.357 (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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -588.478092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.478092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.709457 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.001 local terms energy: -159.995064 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.231 (S_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: 460 Temperature: 1.000000 Total energy: -590.466242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.466242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935353 (E_RNA) where: Base-Base interactions energy: -433.022 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.000 local terms energy: -157.927556 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -583.219906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.219906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.962558 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.006 local terms energy: -151.484866 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.743 (S_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: 460 Temperature: 1.100000 Total energy: -574.680326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.680326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164136 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -166.285 Base-Backbone interact. energy: -0.003 local terms energy: -154.113704 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.484 (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: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -568.466823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.466823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953039 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.412 local terms energy: -153.084139 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.486 (S_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: 460 Temperature: 1.200000 Total energy: -563.842171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.133430 (E_RNA) where: Base-Base interactions energy: -409.907 where: short stacking energy: -152.673 Base-Backbone interact. energy: -0.136 local terms energy: -155.089911 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -51.191 Dist. restrs. and SS energy: 1.291 (S_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: -554.603775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.603775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.997881 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -163.107 Base-Backbone interact. energy: -0.001 local terms energy: -144.789683 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -544.391193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.391193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.793508 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.002 local terms energy: -142.225077 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -525.338841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.338841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.625012 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.238 local terms energy: -129.335706 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -605.848154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.152664 (E_RNA) where: Base-Base interactions energy: -440.522 where: short stacking energy: -173.511 Base-Backbone interact. energy: -0.002 local terms energy: -166.180008 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -596.972081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.972081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.099452 (E_RNA) where: Base-Base interactions energy: -438.436 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.002 local terms energy: -159.566113 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -586.069895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.522544 (E_RNA) where: Base-Base interactions energy: -427.390 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.124 local terms energy: -159.008871 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -583.330856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.330856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.691252 (E_RNA) where: Base-Base interactions energy: -428.749 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.156 local terms energy: -154.786091 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -576.528426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.528426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.060233 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.000 local terms energy: -151.243214 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -571.760380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.937690 (E_RNA) where: Base-Base interactions energy: -418.032 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.156 local terms energy: -153.748993 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.177 (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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -565.113105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.113105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.676709 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.088 local terms energy: -154.645806 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.564 (S_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: -559.906511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.906511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.323003 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.438 local terms energy: -148.665209 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: 0.416 (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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -543.443364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.443364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.794248 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.242 local terms energy: -136.074804 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -542.429199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.429199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.660012 (E_RNA) where: Base-Base interactions energy: -414.922 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.003 local terms energy: -127.960769 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -602.465178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.465178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.725853 (E_RNA) where: Base-Base interactions energy: -435.322 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.004 local terms energy: -167.660422 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -604.210509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.210509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.266287 (E_RNA) where: Base-Base interactions energy: -441.119 where: short stacking energy: -170.740 Base-Backbone interact. energy: -0.000 local terms energy: -163.146449 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -587.190748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.422936 (E_RNA) where: Base-Base interactions energy: -429.825 where: short stacking energy: -163.205 Base-Backbone interact. energy: -0.002 local terms energy: -157.596736 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -576.577846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.577846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.661492 (E_RNA) where: Base-Base interactions energy: -429.277 where: short stacking energy: -163.524 Base-Backbone interact. energy: -0.005 local terms energy: -147.379742 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.084 (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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -586.150324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.150324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.193252 (E_RNA) where: Base-Base interactions energy: -424.138 where: short stacking energy: -165.574 Base-Backbone interact. energy: -0.000 local terms energy: -162.055309 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.043 (S_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: 462 Temperature: 1.150000 Total energy: -571.041556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.041556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.305299 (E_RNA) where: Base-Base interactions energy: -416.122 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.001 local terms energy: -155.805878 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -556.232304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.172168 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.011 local terms energy: -150.775822 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.940 (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: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -554.200471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.200471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.996921 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.001 local terms energy: -149.582268 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.796 (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: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -560.110649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.110649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.616555 (E_RNA) where: Base-Base interactions energy: -413.501 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.022 local terms energy: -147.093565 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -50.982 Dist. restrs. and SS energy: 0.506 (S_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: 462 Temperature: 1.350000 Total energy: -550.211644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.889497 (E_RNA) where: Base-Base interactions energy: -403.195 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.003 local terms energy: -148.342623 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -607.262369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.262369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.320679 (E_RNA) where: Base-Base interactions energy: -442.255 where: short stacking energy: -171.290 Base-Backbone interact. energy: -0.002 local terms energy: -165.063835 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -51.330 Dist. restrs. and SS energy: 0.058 (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: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -598.102152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.102152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.522932 (E_RNA) where: Base-Base interactions energy: -437.312 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.001 local terms energy: -161.210030 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.421 (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: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -594.241636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.241636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.906689 (E_RNA) where: Base-Base interactions energy: -430.308 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.013 local terms energy: -164.585089 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.665 (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: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -579.310851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.310851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.027153 (E_RNA) where: Base-Base interactions energy: -425.459 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.004 local terms energy: -154.563925 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.716 (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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -564.467542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.467542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.816852 (E_RNA) where: Base-Base interactions energy: -412.758 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.001 local terms energy: -152.057204 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.349 (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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -570.679389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.679389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.134485 (E_RNA) where: Base-Base interactions energy: -411.671 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.005 local terms energy: -159.458430 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.455 (S_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: 463 Temperature: 1.200000 Total energy: -558.725843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.725843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555965 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.078 local terms energy: -138.395667 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -558.686154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.742826 (E_RNA) where: Base-Base interactions energy: -409.546 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.000 local terms energy: -150.196913 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -548.324213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.324213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.057632 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.316 local terms energy: -144.440537 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -46.639 Dist. restrs. and SS energy: 0.733 (S_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: 463 Temperature: 1.350000 Total energy: -530.439952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.439952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.258412 (E_RNA) where: Base-Base interactions energy: -398.386 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.005 local terms energy: -135.433708 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -13.708 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -601.701182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.907133 (E_RNA) where: Base-Base interactions energy: -433.160 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.482 local terms energy: -168.403668 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -601.482222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.482222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.710101 (E_RNA) where: Base-Base interactions energy: -438.485 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.122 local terms energy: -163.102739 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.228 (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: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -592.335511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.335511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.579047 (E_RNA) where: Base-Base interactions energy: -423.219 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.213 local terms energy: -169.147128 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -51.908 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -569.483892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.483892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.673965 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.212 local terms energy: -149.907439 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.190 (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: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -578.922713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.922713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.413479 (E_RNA) where: Base-Base interactions energy: -421.631 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.125 local terms energy: -157.656834 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.491 (S_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: 464 Temperature: 1.150000 Total energy: -568.371762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.371762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.780682 (E_RNA) where: Base-Base interactions energy: -414.101 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.019 local terms energy: -154.660858 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.409 (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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -557.115873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.115873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.718041 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.009 local terms energy: -140.051699 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.602 (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: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -563.335445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.335445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411165 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.001 local terms energy: -150.699486 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.076 (S_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: 464 Temperature: 1.300000 Total energy: -544.322327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.322327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.274134 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.008 local terms energy: -140.239727 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -532.312589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.312589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.114559 (E_RNA) where: Base-Base interactions energy: -396.381 where: short stacking energy: -148.980 Base-Backbone interact. energy: -0.125 local terms energy: -136.607990 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -608.846045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.846045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.063700 (E_RNA) where: Base-Base interactions energy: -443.950 where: short stacking energy: -164.690 Base-Backbone interact. energy: -0.009 local terms energy: -165.104818 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.218 (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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -595.441986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.441986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.628342 (E_RNA) where: Base-Base interactions energy: -433.645 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.000 local terms energy: -161.982940 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -595.519233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.519233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.006975 (E_RNA) where: Base-Base interactions energy: -433.326 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.672 local terms energy: -162.009295 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.488 (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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -599.484089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.484089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985402 (E_RNA) where: Base-Base interactions energy: -431.556 where: short stacking energy: -166.219 Base-Backbone interact. energy: -0.001 local terms energy: -168.428913 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -578.462083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.462083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.671910 (E_RNA) where: Base-Base interactions energy: -435.282 where: short stacking energy: -167.310 Base-Backbone interact. energy: -0.003 local terms energy: -143.386994 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.210 (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: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -576.133560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.133560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.322960 (E_RNA) where: Base-Base interactions energy: -425.582 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.002 local terms energy: -150.909159 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -560.557660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.557660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902495 (E_RNA) where: Base-Base interactions energy: -421.824 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.001 local terms energy: -139.829144 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -545.418113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.418113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.852577 (E_RNA) where: Base-Base interactions energy: -397.195 where: short stacking energy: -153.527 Base-Backbone interact. energy: 3.611 local terms energy: -152.269003 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.434 (S_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: 465 Temperature: 1.300000 Total energy: -542.218225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.218225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.794806 (E_RNA) where: Base-Base interactions energy: -402.683 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.176 local terms energy: -139.935600 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.577 (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: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -545.501229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.501229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.863960 (E_RNA) where: Base-Base interactions energy: -397.129 where: short stacking energy: -158.796 Base-Backbone interact. energy: -0.002 local terms energy: -148.733172 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -603.582732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.582732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.980818 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -169.779 Base-Backbone interact. energy: -0.412 local terms energy: -166.323270 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -598.146365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.146365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.341624 (E_RNA) where: Base-Base interactions energy: -440.642 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.280 local terms energy: -157.420395 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.195 (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: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -602.724273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.724273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.846493 (E_RNA) where: Base-Base interactions energy: -443.568 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.001 local terms energy: -159.277878 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.122 (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: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -581.134508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.134508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.297557 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.001 local terms energy: -150.535432 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -50.920 Dist. restrs. and SS energy: 0.163 (S_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: 466 Temperature: 1.100000 Total energy: -575.963097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.488986 (E_RNA) where: Base-Base interactions energy: -420.369 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.239 local terms energy: -157.214935 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -51.017 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -555.383103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.383103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.793773 (E_RNA) where: Base-Base interactions energy: -427.914 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.125 local terms energy: -127.755108 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.411 (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: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -558.328051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.954358 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -156.941 Base-Backbone interact. energy: -0.001 local terms energy: -146.751414 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -51.128 Dist. restrs. and SS energy: 0.626 (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: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -559.499848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.499848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.608735 (E_RNA) where: Base-Base interactions energy: -410.453 where: short stacking energy: -157.072 Base-Backbone interact. energy: -0.001 local terms energy: -149.712738 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -539.748706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.748706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.439227 (E_RNA) where: Base-Base interactions energy: -394.352 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.001 local terms energy: -146.086678 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -545.457951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.457951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.673231 (E_RNA) where: Base-Base interactions energy: -398.245 where: short stacking energy: -148.358 Base-Backbone interact. energy: -0.001 local terms energy: -147.426703 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -601.555592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.555592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.621664 (E_RNA) where: Base-Base interactions energy: -442.914 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.000 local terms energy: -160.241740 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -594.434012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.843234 (E_RNA) where: Base-Base interactions energy: -439.769 where: short stacking energy: -171.788 Base-Backbone interact. energy: -0.122 local terms energy: -154.952021 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.409 (S_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: 467 Temperature: 1.000000 Total energy: -583.806694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.806694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.105912 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -159.681 Base-Backbone interact. energy: -0.634 local terms energy: -161.674248 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.299 (S_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: 467 Temperature: 1.050000 Total energy: -580.329024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.329024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.687058 (E_RNA) where: Base-Base interactions energy: -429.177 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.010 local terms energy: -151.500143 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.358 (S_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: 467 Temperature: 1.100000 Total energy: -568.199452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.199452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.579080 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.042 local terms energy: -144.876650 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -574.676705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.676705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.841278 (E_RNA) where: Base-Base interactions energy: -421.369 where: short stacking energy: -167.818 Base-Backbone interact. energy: -0.000 local terms energy: -154.304364 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -553.822923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.822923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232262 (E_RNA) where: Base-Base interactions energy: -412.198 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.196 local terms energy: -141.837960 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -555.632109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.632109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.018914 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -153.065 Base-Backbone interact. energy: -0.285 local terms energy: -141.929015 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -542.574725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.574725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367616 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.002 local terms energy: -132.236383 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -523.178192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.178192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.084044 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.011 local terms energy: -127.426823 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -47.558 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -597.014597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.014597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.196577 (E_RNA) where: Base-Base interactions energy: -441.479 where: short stacking energy: -173.398 Base-Backbone interact. energy: -0.577 local terms energy: -155.140973 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.182 (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: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -606.018121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.018121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.422552 (E_RNA) where: Base-Base interactions energy: -442.791 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.289 local terms energy: -163.832628 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -587.044830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.044830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.148501 (E_RNA) where: Base-Base interactions energy: -427.769 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.007 local terms energy: -159.372330 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.104 (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: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -580.875177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.875177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.285447 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.001 local terms energy: -158.606339 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.410 (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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -570.656376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.656376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.887590 (E_RNA) where: Base-Base interactions energy: -427.594 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.089 local terms energy: -144.142492 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -570.046914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.046914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.818572 (E_RNA) where: Base-Base interactions energy: -419.659 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.080 local terms energy: -151.079289 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 0.772 (S_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: 468 Temperature: 1.200000 Total energy: -560.771798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.771798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.929392 (E_RNA) where: Base-Base interactions energy: -418.434 where: short stacking energy: -153.340 Base-Backbone interact. energy: -0.008 local terms energy: -142.486733 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.158 (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: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -553.787189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.109077 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.042 local terms energy: -146.582615 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: 0.322 (S_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: 468 Temperature: 1.300000 Total energy: -540.134709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.134709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.801101 (E_RNA) where: Base-Base interactions energy: -394.701 where: short stacking energy: -158.066 Base-Backbone interact. energy: -0.004 local terms energy: -146.095332 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.666 (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: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -529.046258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.046258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.160146 (E_RNA) where: Base-Base interactions energy: -407.185 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.315 local terms energy: -121.753522 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -592.370943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.370943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.643806 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.577 local terms energy: -158.009846 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -31.924 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.273 (S_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: 469 Temperature: 0.950000 Total energy: -596.527663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.527663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.940526 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.299 local terms energy: -169.030782 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -32.474 flat angles C4'-P-C4' energy: -34.370 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.413 (S_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: 469 Temperature: 1.000000 Total energy: -581.682633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.686765 (E_RNA) where: Base-Base interactions energy: -424.782 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.124 local terms energy: -157.780544 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -588.435721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.435721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.852835 (E_RNA) where: Base-Base interactions energy: -433.617 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.157 local terms energy: -155.078875 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.417 (S_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: 469 Temperature: 1.100000 Total energy: -574.551339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.551339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.764805 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -160.278 Base-Backbone interact. energy: -0.004 local terms energy: -156.490903 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -565.216339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.345131 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.001 local terms energy: -148.856615 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -48.379 Dist. restrs. and SS energy: 0.129 (S_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: 469 Temperature: 1.200000 Total energy: -562.768027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.768027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.672344 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.001 local terms energy: -143.936545 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -558.886888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.886888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.201032 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -164.902 Base-Backbone interact. energy: -0.002 local terms energy: -138.756309 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.314 (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: 469 Temperature: 1.300000 Total energy: -534.613145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.753420 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -157.755 Base-Backbone interact. energy: 0.340 local terms energy: -127.304980 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.140 (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: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -524.696462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.696462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.340037 (E_RNA) where: Base-Base interactions energy: -404.278 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.164 local terms energy: -120.897701 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.644 (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: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -600.215541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.215541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.587502 (E_RNA) where: Base-Base interactions energy: -432.176 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.001 local terms energy: -168.411005 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -52.981 Dist. restrs. and SS energy: 0.372 (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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -593.271874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.271874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.434648 (E_RNA) where: Base-Base interactions energy: -434.415 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.174 local terms energy: -158.845535 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.163 (S_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: 470 Temperature: 1.000000 Total energy: -587.207085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.207085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.726979 (E_RNA) where: Base-Base interactions energy: -429.461 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.158 local terms energy: -158.108586 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -33.428 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -580.801614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.801614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.932433 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -160.142 Base-Backbone interact. energy: -0.123 local terms energy: -157.009333 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.131 (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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -584.424369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.424369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914101 (E_RNA) where: Base-Base interactions energy: -435.333 where: short stacking energy: -171.272 Base-Backbone interact. energy: -0.003 local terms energy: -149.578259 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -574.245229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.245229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.432033 (E_RNA) where: Base-Base interactions energy: -426.417 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.001 local terms energy: -148.014607 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.187 (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: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -558.788059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.788059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.336988 (E_RNA) where: Base-Base interactions energy: -402.063 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.599 local terms energy: -156.675034 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.549 (S_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: -555.944764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.944764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.430436 (E_RNA) where: Base-Base interactions energy: -410.553 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.004 local terms energy: -145.873973 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.486 (S_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: 470 Temperature: 1.300000 Total energy: -539.115228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.115228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.766799 (E_RNA) where: Base-Base interactions energy: -403.240 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.007 local terms energy: -136.520299 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -509.800473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.800473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.732707 (E_RNA) where: Base-Base interactions energy: -398.036 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.026 local terms energy: -112.671025 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -605.679439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.679439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.835987 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -174.778 Base-Backbone interact. energy: -0.001 local terms energy: -169.710615 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.157 (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: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -603.154479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.154479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.593370 (E_RNA) where: Base-Base interactions energy: -439.178 where: short stacking energy: -167.440 Base-Backbone interact. energy: -0.001 local terms energy: -165.258711 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -52.033 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -591.901481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.901481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.064247 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -173.184 Base-Backbone interact. energy: -0.005 local terms energy: -151.545882 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.163 (S_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: 471 Temperature: 1.050000 Total energy: -595.506896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.506896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.737814 (E_RNA) where: Base-Base interactions energy: -427.849 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.001 local terms energy: -167.887543 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -579.438434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.695484 (E_RNA) where: Base-Base interactions energy: -430.151 where: short stacking energy: -170.804 Base-Backbone interact. energy: -0.001 local terms energy: -149.543639 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.257 (S_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: 471 Temperature: 1.150000 Total energy: -563.827255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.827255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.288128 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.049 local terms energy: -148.792425 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.461 (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: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -559.750655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.750655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839327 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.287 local terms energy: -137.699505 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 0.089 (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: 471 Temperature: 1.250000 Total energy: -567.117401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.117401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454122 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.002 local terms energy: -143.881778 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.337 (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: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -539.749035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.749035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.207812 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -159.880 Base-Backbone interact. energy: -0.003 local terms energy: -127.164229 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -533.340735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.340735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.770313 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.005 local terms energy: -139.026228 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.430 (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: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -605.865833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.865833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.955979 (E_RNA) where: Base-Base interactions energy: -442.046 where: short stacking energy: -172.891 Base-Backbone interact. energy: -0.002 local terms energy: -163.908400 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.090 (S_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: 472 Temperature: 0.950000 Total energy: -590.284338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.284338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.559919 (E_RNA) where: Base-Base interactions energy: -431.581 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.008 local terms energy: -158.971495 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -592.047458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.047458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.483757 (E_RNA) where: Base-Base interactions energy: -436.104 where: short stacking energy: -170.495 Base-Backbone interact. energy: -0.293 local terms energy: -156.086419 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.436 (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: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -575.831645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.831645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.220288 (E_RNA) where: Base-Base interactions energy: -419.336 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.008 local terms energy: -156.876269 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -33.042 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.389 (S_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: -577.205038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.205038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.372888 (E_RNA) where: Base-Base interactions energy: -427.733 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.002 local terms energy: -149.637698 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.168 (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: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -558.843647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.843647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.257294 (E_RNA) where: Base-Base interactions energy: -406.580 where: short stacking energy: -155.039 Base-Backbone interact. energy: 0.043 local terms energy: -152.720695 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.414 (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: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -549.189400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.189400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.322576 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.001 local terms energy: -133.894167 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.133 (S_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: -545.978216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.978216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.946082 (E_RNA) where: Base-Base interactions energy: -403.375 where: short stacking energy: -151.738 Base-Backbone interact. energy: -0.382 local terms energy: -143.188638 where: bonds (distance) C4'-P energy: -11.108 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -534.597316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.597316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.327139 (E_RNA) where: Base-Base interactions energy: -407.732 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.002 local terms energy: -127.592858 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.730 (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: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -532.520865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.520865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.144117 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.007 local terms energy: -133.781116 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -603.867976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.091649 (E_RNA) where: Base-Base interactions energy: -440.349 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.041 local terms energy: -163.701140 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.224 (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: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -591.001481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.001481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058929 (E_RNA) where: Base-Base interactions energy: -437.728 where: short stacking energy: -171.353 Base-Backbone interact. energy: -0.006 local terms energy: -154.755997 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -589.760715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.760715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.005758 (E_RNA) where: Base-Base interactions energy: -428.773 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.000 local terms energy: -161.232140 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -576.265287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.699434 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.003 local terms energy: -159.149837 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -582.916698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.916698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.429551 (E_RNA) where: Base-Base interactions energy: -429.962 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.001 local terms energy: -153.466332 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.513 (S_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: 473 Temperature: 1.150000 Total energy: -574.274006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.468348 (E_RNA) where: Base-Base interactions energy: -417.620 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.002 local terms energy: -156.846012 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.194 (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: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -553.265542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.265542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.087456 (E_RNA) where: Base-Base interactions energy: -415.621 where: short stacking energy: -161.440 Base-Backbone interact. energy: -0.576 local terms energy: -138.563880 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -546.590122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.590122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.756349 (E_RNA) where: Base-Base interactions energy: -404.134 where: short stacking energy: -149.185 Base-Backbone interact. energy: -0.172 local terms energy: -143.814847 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -550.980816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.980816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.375318 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.001 local terms energy: -138.090390 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.395 (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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -545.703322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.703322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.020495 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -158.938 Base-Backbone interact. energy: 1.481 local terms energy: -137.082736 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.317 (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: 4 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -605.586690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.586690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.725536 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -170.583 Base-Backbone interact. energy: -0.395 local terms energy: -163.093398 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -601.748462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.748462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.937791 (E_RNA) where: Base-Base interactions energy: -429.715 where: short stacking energy: -172.976 Base-Backbone interact. energy: -0.008 local terms energy: -172.631014 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -586.992400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.992400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246298 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.000 local terms energy: -164.436445 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -578.849083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.849083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.307131 (E_RNA) where: Base-Base interactions energy: -420.620 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.003 local terms energy: -158.832721 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -25.912 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -573.082790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.601308 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.006 local terms energy: -160.620780 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.519 (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: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -567.072254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.072254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.694827 (E_RNA) where: Base-Base interactions energy: -422.964 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.001 local terms energy: -144.729689 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.623 (S_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: 474 Temperature: 1.200000 Total energy: -558.648994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.648994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.944212 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -155.094 Base-Backbone interact. energy: -0.001 local terms energy: -146.291423 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.295 (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: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -546.878985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.878985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.536286 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.002 local terms energy: -141.430551 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.657 (S_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: 474 Temperature: 1.300000 Total energy: -518.323556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.323556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.540688 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.005 local terms energy: -135.475542 where: bonds (distance) C4'-P energy: -33.049 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -42.179 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: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -527.046871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.046871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.328508 (E_RNA) where: Base-Base interactions energy: -392.243 where: short stacking energy: -143.046 Base-Backbone interact. energy: 0.146 local terms energy: -135.231397 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -599.156484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.156484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.457319 (E_RNA) where: Base-Base interactions energy: -435.933 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.000 local terms energy: -164.188657 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -595.388551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.388551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.600296 (E_RNA) where: Base-Base interactions energy: -437.510 where: short stacking energy: -174.729 Base-Backbone interact. energy: -0.001 local terms energy: -158.738813 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -51.990 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -576.922636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.922636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.164247 (E_RNA) where: Base-Base interactions energy: -435.589 where: short stacking energy: -167.583 Base-Backbone interact. energy: -0.004 local terms energy: -141.570754 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.242 (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: 475 Temperature: 1.050000 Total energy: -586.200707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.334776 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -162.930 Base-Backbone interact. energy: 1.082 local terms energy: -163.815781 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.134 (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: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -574.518339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.518339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.582758 (E_RNA) where: Base-Base interactions energy: -419.936 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.011 local terms energy: -154.635342 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -50.331 Dist. restrs. and SS energy: 0.064 (S_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: 475 Temperature: 1.150000 Total energy: -561.653697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.711530 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -156.473 Base-Backbone interact. energy: -0.427 local terms energy: -150.298925 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.058 (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: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -561.669503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.669503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.971410 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.001 local terms energy: -144.754249 where: bonds (distance) C4'-P energy: -11.766 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.302 (S_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: 475 Temperature: 1.250000 Total energy: -545.025656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.025656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.965195 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -154.664 Base-Backbone interact. energy: 0.811 local terms energy: -138.535419 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -532.693923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.693923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.656459 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -143.245 Base-Backbone interact. energy: -0.042 local terms energy: -138.908424 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -511.355276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.355276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.222337 (E_RNA) where: Base-Base interactions energy: -387.581 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.012 local terms energy: -124.629827 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -608.510232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.510232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.665813 (E_RNA) where: Base-Base interactions energy: -440.823 where: short stacking energy: -173.501 Base-Backbone interact. energy: -0.002 local terms energy: -167.881917 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -584.708056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.708056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.802284 (E_RNA) where: Base-Base interactions energy: -426.495 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.043 local terms energy: -158.707783 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -600.082142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.591477 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.011 local terms energy: -162.843619 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -583.915154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.915154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.086581 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.361 local terms energy: -157.320301 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.171 (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: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -581.994273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.994273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.609534 (E_RNA) where: Base-Base interactions energy: -423.970 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.122 local terms energy: -158.517199 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.615 (S_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: 476 Temperature: 1.150000 Total energy: -562.438033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.438033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.000949 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -159.929 Base-Backbone interact. energy: -0.008 local terms energy: -142.714653 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.563 (S_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: -560.042934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.042934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.451783 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -162.196 Base-Backbone interact. energy: 0.382 local terms energy: -140.060055 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -550.287395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.287395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.422147 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.031 local terms energy: -138.800046 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.135 (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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -538.635814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.635814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.071208 (E_RNA) where: Base-Base interactions energy: -410.034 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.001 local terms energy: -129.404928 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -514.981205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.981205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.813089 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -142.317 Base-Backbone interact. energy: 0.396 local terms energy: -121.598730 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -609.815253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.815253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.335997 (E_RNA) where: Base-Base interactions energy: -437.717 where: short stacking energy: -172.776 Base-Backbone interact. energy: -0.000 local terms energy: -172.618207 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -53.237 Dist. restrs. and SS energy: 0.521 (S_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: 477 Temperature: 0.950000 Total energy: -596.451267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.844353 (E_RNA) where: Base-Base interactions energy: -442.079 where: short stacking energy: -172.399 Base-Backbone interact. energy: -0.000 local terms energy: -154.765279 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. 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: -584.534005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.534005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.740118 (E_RNA) where: Base-Base interactions energy: -427.714 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.001 local terms energy: -157.461565 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -571.953178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.953178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.188772 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.020 local terms energy: -151.427387 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.236 (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: 477 Temperature: 1.100000 Total energy: -576.258638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.258638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.843539 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -166.599 Base-Backbone interact. energy: -0.007 local terms energy: -149.594745 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.585 (S_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: 477 Temperature: 1.150000 Total energy: -570.401910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.401910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.713445 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -162.319 Base-Backbone interact. energy: -0.001 local terms energy: -152.746764 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -568.036844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.036844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.334356 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.022 local terms energy: -144.138511 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -565.087421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.087421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.453393 (E_RNA) where: Base-Base interactions energy: -424.067 where: short stacking energy: -163.458 Base-Backbone interact. energy: -0.003 local terms energy: -141.383992 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.366 (S_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: 477 Temperature: 1.300000 Total energy: -542.326859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.326859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.509226 (E_RNA) where: Base-Base interactions energy: -402.950 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.029 local terms energy: -139.530253 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.182 (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: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -498.598011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.598011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.597013 (E_RNA) where: Base-Base interactions energy: -371.158 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.111 local terms energy: -128.328492 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -39.474 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: 1, replica: 4 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -598.515909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.515909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.990942 (E_RNA) where: Base-Base interactions energy: -436.113 where: short stacking energy: -171.902 Base-Backbone interact. energy: -0.001 local terms energy: -163.375729 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -604.984436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.984436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.079313 (E_RNA) where: Base-Base interactions energy: -438.895 where: short stacking energy: -169.205 Base-Backbone interact. energy: -0.001 local terms energy: -166.183702 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.095 (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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -586.754390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.754390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.915877 (E_RNA) where: Base-Base interactions energy: -430.893 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.002 local terms energy: -156.021761 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.161 (S_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: 478 Temperature: 1.050000 Total energy: -585.592651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.592651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.930152 (E_RNA) where: Base-Base interactions energy: -427.458 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.126 local terms energy: -158.346058 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.338 (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: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -584.438415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.438415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.739334 (E_RNA) where: Base-Base interactions energy: -424.167 where: short stacking energy: -169.149 Base-Backbone interact. energy: -0.002 local terms energy: -160.569671 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.301 (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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -570.366693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.366693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.067610 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -165.347 Base-Backbone interact. energy: -0.004 local terms energy: -146.429822 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -568.855117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.855117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.482721 (E_RNA) where: Base-Base interactions energy: -421.430 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.282 local terms energy: -147.770478 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.628 (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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -548.018775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.018775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.686076 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.003 local terms energy: -141.970504 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -500.848456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.848456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.695011 (E_RNA) where: Base-Base interactions energy: -370.521 where: short stacking energy: -136.745 Base-Backbone interact. energy: -0.097 local terms energy: -131.076585 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -34.748 Dist. restrs. and SS energy: 0.847 (S_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: 478 Temperature: 1.350000 Total energy: -527.202050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.202050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.739453 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.010 local terms energy: -123.232200 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -593.596619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.639045 (E_RNA) where: Base-Base interactions energy: -433.825 where: short stacking energy: -165.193 Base-Backbone interact. energy: -0.008 local terms energy: -160.177017 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -591.467057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.467057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.724279 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.001 local terms energy: -161.537085 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.257 (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: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -584.592326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.592326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.759155 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.011 local terms energy: -161.800268 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.167 (S_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: 479 Temperature: 1.050000 Total energy: -602.538161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.538161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.529196 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -168.080 Base-Backbone interact. energy: -0.001 local terms energy: -172.294403 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -52.967 Dist. restrs. and SS energy: 0.991 (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: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -589.560936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.560936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.872976 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.000 local terms energy: -161.541302 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.312 (S_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: 479 Temperature: 1.150000 Total energy: -575.533485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.533485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.741116 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.206 local terms energy: -158.676271 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -567.951616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.951616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712423 (E_RNA) where: Base-Base interactions energy: -416.487 where: short stacking energy: -163.844 Base-Backbone interact. energy: -0.009 local terms energy: -152.216509 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.761 (S_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: -522.861580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.861580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.007799 (E_RNA) where: Base-Base interactions energy: -392.682 where: short stacking energy: -142.091 Base-Backbone interact. energy: 3.997 local terms energy: -135.323259 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -41.246 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: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -540.540021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.540021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435108 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.007 local terms energy: -137.050173 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.895 (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: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -529.741743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.741743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.004849 (E_RNA) where: Base-Base interactions energy: -396.628 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.004 local terms energy: -133.788649 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -599.639795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.639795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.865314 (E_RNA) where: Base-Base interactions energy: -437.481 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.578 local terms energy: -162.424456 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -594.434345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.434345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.591073 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.239 local terms energy: -153.627331 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.157 (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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -586.700623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.700623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.985065 (E_RNA) where: Base-Base interactions energy: -433.197 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.239 local terms energy: -154.435017 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -592.413721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.413721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.646062 (E_RNA) where: Base-Base interactions energy: -435.627 where: short stacking energy: -170.865 Base-Backbone interact. energy: -0.001 local terms energy: -157.754496 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -579.858808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.858808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.263141 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.005 local terms energy: -157.407674 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. 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: -565.210001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.210001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.789849 (E_RNA) where: Base-Base interactions energy: -408.692 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.243 local terms energy: -156.854260 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -565.593028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.593028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.908936 (E_RNA) where: Base-Base interactions energy: -423.356 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.239 local terms energy: -142.314049 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.316 (S_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: 480 Temperature: 1.250000 Total energy: -503.771541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.771541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.316204 (E_RNA) where: Base-Base interactions energy: -379.053 where: short stacking energy: -138.317 Base-Backbone interact. energy: -0.136 local terms energy: -125.127535 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.545 (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: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -552.255121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.255121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.486740 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -162.833 Base-Backbone interact. energy: -0.002 local terms energy: -136.471040 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -527.214379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.214379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609123 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.010 local terms energy: -137.044379 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -589.217667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.217667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.316853 (E_RNA) where: Base-Base interactions energy: -428.367 where: short stacking energy: -165.586 Base-Backbone interact. energy: -0.001 local terms energy: -161.948922 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 1.099 (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: 6 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -585.597078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.597078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903068 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.003 local terms energy: -151.424033 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.306 (S_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: 481 Temperature: 1.000000 Total energy: -587.012399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.012399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.350930 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.334 local terms energy: -158.094678 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -583.321586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.321586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.435250 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.003 local terms energy: -155.831063 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -576.860386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.860386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.251949 (E_RNA) where: Base-Base interactions energy: -429.994 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.240 local terms energy: -149.202711 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -576.395350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.395350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.607399 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -156.508 Base-Backbone interact. energy: -0.001 local terms energy: -158.782335 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -51.607 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -569.045245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.045245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.368639 (E_RNA) where: Base-Base interactions energy: -417.520 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.241 local terms energy: -151.606999 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.323 (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: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -543.992398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.992398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.973287 (E_RNA) where: Base-Base interactions energy: -412.469 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.002 local terms energy: -132.502608 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.981 (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: 481 Temperature: 1.300000 Total energy: -531.379686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.379686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.006835 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.171 local terms energy: -139.081748 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -46.945 Dist. restrs. and SS energy: 0.627 (S_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: 481 Temperature: 1.350000 Total energy: -534.981983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.981983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.379939 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.667 local terms energy: -127.239733 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -603.624806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.624806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.988337 (E_RNA) where: Base-Base interactions energy: -439.223 where: short stacking energy: -172.381 Base-Backbone interact. energy: -0.001 local terms energy: -164.764623 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.364 (S_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: 482 Temperature: 0.950000 Total energy: -595.808030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.808030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.092003 (E_RNA) where: Base-Base interactions energy: -442.666 where: short stacking energy: -174.405 Base-Backbone interact. energy: -0.231 local terms energy: -154.227750 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -584.457696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.457696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894585 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -162.706 Base-Backbone interact. energy: 0.976 local terms energy: -157.706557 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -28.080 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.437 (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: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -579.284991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.284991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.486107 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -162.246 Base-Backbone interact. energy: -0.001 local terms energy: -162.259241 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -582.074054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.074054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445089 (E_RNA) where: Base-Base interactions energy: -425.760 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.011 local terms energy: -156.674643 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.371 (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: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -563.692203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.692203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.882725 (E_RNA) where: Base-Base interactions energy: -416.624 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.009 local terms energy: -147.249826 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -569.777157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.777157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.209333 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.301 local terms energy: -154.638013 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.432 (S_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: 482 Temperature: 1.250000 Total energy: -542.353261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.353261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.717156 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.513 local terms energy: -139.166288 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: 0.364 (S_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: 482 Temperature: 1.300000 Total energy: -549.184944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.184944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687360 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.012 local terms energy: -140.889265 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.502 (S_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: 482 Temperature: 1.350000 Total energy: -534.262303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.262303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.713885 (E_RNA) where: Base-Base interactions energy: -392.047 where: short stacking energy: -143.858 Base-Backbone interact. energy: -0.844 local terms energy: -141.822256 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.452 (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: 483 Temperature: 0.900000 Total energy: -600.666783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.666783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957493 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.001 local terms energy: -165.968075 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -52.622 Dist. restrs. and SS energy: 0.291 (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: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -587.989742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.989742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202167 (E_RNA) where: Base-Base interactions energy: -439.481 where: short stacking energy: -167.753 Base-Backbone interact. energy: -0.002 local terms energy: -148.718951 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.212 (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: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -584.146041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.146041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442969 (E_RNA) where: Base-Base interactions energy: -422.508 where: short stacking energy: -165.493 Base-Backbone interact. energy: -0.412 local terms energy: -162.625431 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -576.214930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.214930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.537128 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.003 local terms energy: -150.312575 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.322 (S_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: 483 Temperature: 1.100000 Total energy: -580.482629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.482629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702341 (E_RNA) where: Base-Base interactions energy: -420.209 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.002 local terms energy: -160.491631 where: bonds (distance) C4'-P energy: -32.287 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.220 (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: 10 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -573.727436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.727436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.884167 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.041 local terms energy: -159.568979 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.157 (S_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: 483 Temperature: 1.200000 Total energy: -555.752850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.752850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.467524 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -156.637 Base-Backbone interact. energy: 0.129 local terms energy: -144.552164 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -534.160419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.160419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.747728 (E_RNA) where: Base-Base interactions energy: -411.916 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.019 local terms energy: -123.474669 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -541.847079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.847079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.164593 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -158.547 Base-Backbone interact. energy: -0.002 local terms energy: -138.425434 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.318 (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: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -530.075840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.075840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.515109 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.002 local terms energy: -140.347595 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -604.401226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.401226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611317 (E_RNA) where: Base-Base interactions energy: -437.738 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.001 local terms energy: -167.093933 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -603.525928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.525928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.721598 (E_RNA) where: Base-Base interactions energy: -438.388 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.210 local terms energy: -165.122956 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -586.746150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.746150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.310213 (E_RNA) where: Base-Base interactions energy: -425.792 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.487 local terms energy: -161.030433 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.564 (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: 4 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -583.461378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.461378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.645299 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -159.803 Base-Backbone interact. energy: 0.015 local terms energy: -157.688860 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -580.654392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.654392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.330764 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.002 local terms energy: -163.205158 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.676 (S_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: 484 Temperature: 1.150000 Total energy: -569.770887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.770887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.070668 (E_RNA) where: Base-Base interactions energy: -427.009 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.010 local terms energy: -143.051036 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.300 (S_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: -531.466537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.466537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.030289 (E_RNA) where: Base-Base interactions energy: -389.611 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.198 local terms energy: -142.221698 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.564 (S_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: 484 Temperature: 1.250000 Total energy: -548.645150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.645150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.470541 (E_RNA) where: Base-Base interactions energy: -414.089 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.001 local terms energy: -135.380905 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.825 (S_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: 484 Temperature: 1.300000 Total energy: -537.384357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.384357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.255697 (E_RNA) where: Base-Base interactions energy: -405.754 where: short stacking energy: -154.429 Base-Backbone interact. energy: -0.005 local terms energy: -132.497268 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.871 (S_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: -544.754959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.754959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.213441 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -159.284 Base-Backbone interact. energy: -0.002 local terms energy: -134.076186 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.458 (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: 485 Temperature: 0.900000 Total energy: -602.190994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.190994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.260994 (E_RNA) where: Base-Base interactions energy: -436.846 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.252 local terms energy: -165.530073 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -50.691 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -597.705609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.705609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755857 (E_RNA) where: Base-Base interactions energy: -437.714 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.004 local terms energy: -160.038127 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.050 (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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -587.971002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.971002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184692 (E_RNA) where: Base-Base interactions energy: -428.832 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.002 local terms energy: -159.350597 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.214 (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: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -588.401868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.401868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.754716 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.000 local terms energy: -161.672352 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -52.079 Dist. restrs. and SS energy: 0.353 (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: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -580.050647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858764 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.576 local terms energy: -166.174472 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.808 (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: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -572.840500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.840500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.937572 (E_RNA) where: Base-Base interactions energy: -430.421 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.126 local terms energy: -142.390200 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.097 (S_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: -558.100553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.100553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.603362 (E_RNA) where: Base-Base interactions energy: -414.632 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.157 local terms energy: -143.814124 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.503 (S_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: 485 Temperature: 1.250000 Total energy: -562.542984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.542984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.016675 (E_RNA) where: Base-Base interactions energy: -411.740 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.575 local terms energy: -151.231011 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -547.285415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.285415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.663830 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.001 local terms energy: -146.365068 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.378 (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: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -538.232829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.232829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.594012 (E_RNA) where: Base-Base interactions energy: -393.515 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.002 local terms energy: -145.076563 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -602.450235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.450235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.674839 (E_RNA) where: Base-Base interactions energy: -440.948 where: short stacking energy: -168.522 Base-Backbone interact. energy: 0.056 local terms energy: -161.782494 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.225 (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: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -599.681561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.094457 (E_RNA) where: Base-Base interactions energy: -436.124 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.000 local terms energy: -163.969789 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -592.468223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.468223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.919857 (E_RNA) where: Base-Base interactions energy: -432.454 where: short stacking energy: -167.430 Base-Backbone interact. energy: -0.002 local terms energy: -160.463617 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.452 (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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -583.555691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.815369 (E_RNA) where: Base-Base interactions energy: -421.654 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.000 local terms energy: -162.160738 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.260 (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: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -577.682022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.682022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070469 (E_RNA) where: Base-Base interactions energy: -424.052 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.173 local terms energy: -153.846275 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.388 (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: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -567.508455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.508455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.408021 (E_RNA) where: Base-Base interactions energy: -417.118 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.006 local terms energy: -154.949693 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.665 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -564.849378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.849378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.033349 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.494 local terms energy: -150.617849 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -552.339318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.339318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865625 (E_RNA) where: Base-Base interactions energy: -409.666 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.123 local terms energy: -143.076587 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 0.526 (S_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: 486 Temperature: 1.300000 Total energy: -546.976336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.976336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.182928 (E_RNA) where: Base-Base interactions energy: -408.770 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.185 local terms energy: -138.227912 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.207 (S_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: 486 Temperature: 1.350000 Total energy: -546.237579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.237579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.774107 (E_RNA) where: Base-Base interactions energy: -406.402 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.002 local terms energy: -141.793404 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -600.944321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.944321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.453512 (E_RNA) where: Base-Base interactions energy: -442.229 where: short stacking energy: -173.488 Base-Backbone interact. energy: -0.002 local terms energy: -159.222320 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.509 (S_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: -602.978238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.978238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.108793 (E_RNA) where: Base-Base interactions energy: -437.683 where: short stacking energy: -168.528 Base-Backbone interact. energy: -0.000 local terms energy: -165.425667 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.131 (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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -587.114339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.114339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460588 (E_RNA) where: Base-Base interactions energy: -437.376 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.004 local terms energy: -150.080465 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.346 (S_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: -583.272450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.272450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.739400 (E_RNA) where: Base-Base interactions energy: -429.556 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.001 local terms energy: -154.181534 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -577.047770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.047770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330721 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -168.403 Base-Backbone interact. energy: -0.001 local terms energy: -159.871556 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -47.042 Dist. restrs. and SS energy: 0.283 (S_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: 487 Temperature: 1.150000 Total energy: -587.053341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.053341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.475570 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.002 local terms energy: -159.615650 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -52.011 Dist. restrs. and SS energy: 0.422 (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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -568.150856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.150856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.437206 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.000 local terms energy: -147.346764 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: 0.286 (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: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -540.154125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.793590 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.003 local terms energy: -131.478361 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.639 (S_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: 487 Temperature: 1.300000 Total energy: -536.767904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.767904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.276587 (E_RNA) where: Base-Base interactions energy: -393.686 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.019 local terms energy: -143.571453 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.509 (S_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: 487 Temperature: 1.350000 Total energy: -532.967030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.967030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.907619 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -146.699 Base-Backbone interact. energy: -0.000 local terms energy: -146.223365 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.941 (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: 488 Temperature: 0.900000 Total energy: -601.729761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.729761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.848955 (E_RNA) where: Base-Base interactions energy: -439.888 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.000 local terms energy: -161.960275 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.119 (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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -598.357502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.357502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.716282 (E_RNA) where: Base-Base interactions energy: -428.144 where: short stacking energy: -168.992 Base-Backbone interact. energy: -0.001 local terms energy: -170.571599 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -51.619 Dist. restrs. and SS energy: 0.359 (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: 488 Temperature: 1.000000 Total energy: -590.147515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.147515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306482 (E_RNA) where: Base-Base interactions energy: -432.788 where: short stacking energy: -167.058 Base-Backbone interact. energy: -0.002 local terms energy: -157.516862 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.159 (S_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: 488 Temperature: 1.050000 Total energy: -581.526384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.526384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.824375 (E_RNA) where: Base-Base interactions energy: -423.251 where: short stacking energy: -167.876 Base-Backbone interact. energy: -0.446 local terms energy: -158.127183 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -34.989 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.298 (S_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: 488 Temperature: 1.100000 Total energy: -581.729307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.729307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.137802 (E_RNA) where: Base-Base interactions energy: -436.600 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.165 local terms energy: -145.372719 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -566.812463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.812463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.052361 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.006 local terms energy: -146.220077 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.240 (S_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: 488 Temperature: 1.200000 Total energy: -562.022891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693917 (E_RNA) where: Base-Base interactions energy: -409.109 where: short stacking energy: -156.326 Base-Backbone interact. energy: -0.002 local terms energy: -153.583035 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: 0.671 (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: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -556.750542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.191256 (E_RNA) where: Base-Base interactions energy: -410.538 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.169 local terms energy: -146.483847 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.441 (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: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -557.022479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.022479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.186059 (E_RNA) where: Base-Base interactions energy: -413.223 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.238 local terms energy: -144.724605 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 1.164 (S_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: 488 Temperature: 1.350000 Total energy: -543.785666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.785666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.275781 (E_RNA) where: Base-Base interactions energy: -396.601 where: short stacking energy: -150.108 Base-Backbone interact. energy: -0.003 local terms energy: -147.671443 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.490 (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: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -603.823240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.823240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.985934 (E_RNA) where: Base-Base interactions energy: -436.548 where: short stacking energy: -164.374 Base-Backbone interact. energy: -0.239 local terms energy: -167.199826 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.163 (S_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: 489 Temperature: 0.950000 Total energy: -599.919544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.919544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.086381 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.305 local terms energy: -168.560982 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -52.984 Dist. restrs. and SS energy: 0.167 (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: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -589.701228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.701228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.853052 (E_RNA) where: Base-Base interactions energy: -435.988 where: short stacking energy: -170.043 Base-Backbone interact. energy: -0.000 local terms energy: -153.864450 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.152 (S_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: 489 Temperature: 1.050000 Total energy: -588.893487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.647447 (E_RNA) where: Base-Base interactions energy: -440.971 where: short stacking energy: -174.327 Base-Backbone interact. energy: -0.000 local terms energy: -148.675973 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.754 (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: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -578.681513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.681513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.847572 (E_RNA) where: Base-Base interactions energy: -416.454 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.576 local terms energy: -162.047473 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -566.738511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.738511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.188164 (E_RNA) where: Base-Base interactions energy: -419.297 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.003 local terms energy: -147.888990 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -554.181354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.181354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.087995 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.003 local terms energy: -146.304984 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.907 (S_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: 489 Temperature: 1.250000 Total energy: -561.784486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.142061 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -156.011 Base-Backbone interact. energy: -0.006 local terms energy: -160.093972 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -559.364282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.683333 (E_RNA) where: Base-Base interactions energy: -411.965 where: short stacking energy: -160.234 Base-Backbone interact. energy: -0.001 local terms energy: -147.717239 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.319 (S_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: 489 Temperature: 1.350000 Total energy: -545.008569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.718984 (E_RNA) where: Base-Base interactions energy: -403.042 where: short stacking energy: -161.141 Base-Backbone interact. energy: -0.589 local terms energy: -142.088828 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.710 (S_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: 490 Temperature: 0.900000 Total energy: -602.066708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.066708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.348678 (E_RNA) where: Base-Base interactions energy: -442.459 where: short stacking energy: -172.582 Base-Backbone interact. energy: -0.001 local terms energy: -159.888652 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.282 (S_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: -597.627275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.820544 (E_RNA) where: Base-Base interactions energy: -433.003 where: short stacking energy: -169.389 Base-Backbone interact. energy: -0.290 local terms energy: -164.526633 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.193 (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: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -590.943213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.943213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.556514 (E_RNA) where: Base-Base interactions energy: -432.730 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.411 local terms energy: -158.415732 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.613 (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: 490 Temperature: 1.050000 Total energy: -587.940699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.940699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.120452 (E_RNA) where: Base-Base interactions energy: -424.639 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.487 local terms energy: -162.993922 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.180 (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: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -594.647016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.647016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.773649 (E_RNA) where: Base-Base interactions energy: -434.290 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.042 local terms energy: -160.441522 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -575.649310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.649310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.064393 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.003 local terms energy: -163.191355 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -582.367558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.367558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.659122 (E_RNA) where: Base-Base interactions energy: -423.136 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.001 local terms energy: -159.522298 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.292 (S_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: 490 Temperature: 1.250000 Total energy: -550.255190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.255190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.099587 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.158 local terms energy: -149.247869 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.844 (S_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: 490 Temperature: 1.300000 Total energy: -541.000191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.000191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.300352 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.021 local terms energy: -135.975025 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.300 (S_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: 490 Temperature: 1.350000 Total energy: -536.158613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.158613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.411774 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.013 local terms energy: -150.154114 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.253 (S_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: 491 Temperature: 0.900000 Total energy: -605.848937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.233360 (E_RNA) where: Base-Base interactions energy: -434.811 where: short stacking energy: -171.804 Base-Backbone interact. energy: -0.238 local terms energy: -171.184327 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -48.049 Dist. restrs. and SS energy: 0.384 (S_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: 491 Temperature: 0.950000 Total energy: -600.441985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.714242 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -172.377 Base-Backbone interact. energy: -0.001 local terms energy: -165.530489 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.272 (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: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -589.464184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.464184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640017 (E_RNA) where: Base-Base interactions energy: -431.811 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.041 local terms energy: -157.787200 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.176 (S_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: 491 Temperature: 1.050000 Total energy: -580.570019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.570019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.801986 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -168.006 Base-Backbone interact. energy: -0.001 local terms energy: -152.633053 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.232 (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: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -569.782566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.782566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.868859 (E_RNA) where: Base-Base interactions energy: -433.167 where: short stacking energy: -166.878 Base-Backbone interact. energy: -0.157 local terms energy: -136.636487 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -568.410143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.410143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.876805 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.416 local terms energy: -145.508608 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.467 (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: 491 Temperature: 1.200000 Total energy: -567.412295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.412295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758921 (E_RNA) where: Base-Base interactions energy: -418.964 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.011 local terms energy: -148.784289 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.347 (S_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: 491 Temperature: 1.250000 Total energy: -540.407219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.407219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.535297 (E_RNA) where: Base-Base interactions energy: -399.599 where: short stacking energy: -150.544 Base-Backbone interact. energy: -0.001 local terms energy: -140.935673 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.128 (S_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: 491 Temperature: 1.300000 Total energy: -536.207078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.207078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.488094 (E_RNA) where: Base-Base interactions energy: -395.539 where: short stacking energy: -148.726 Base-Backbone interact. energy: -0.014 local terms energy: -140.934607 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.281 (S_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: 491 Temperature: 1.350000 Total energy: -537.435709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.435709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.770677 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -145.138 Base-Backbone interact. energy: -0.578 local terms energy: -132.667783 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.335 (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: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -604.169390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.169390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.679931 (E_RNA) where: Base-Base interactions energy: -434.155 where: short stacking energy: -168.960 Base-Backbone interact. energy: -0.001 local terms energy: -170.523301 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.511 (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: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -590.592986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.592986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.023353 (E_RNA) where: Base-Base interactions energy: -430.544 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.212 local terms energy: -160.267506 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.430 (S_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: 492 Temperature: 1.000000 Total energy: -592.810699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.810699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.050284 (E_RNA) where: Base-Base interactions energy: -444.750 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.003 local terms energy: -148.396328 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -577.387278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.387278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713687 (E_RNA) where: Base-Base interactions energy: -426.779 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.001 local terms energy: -150.932842 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.326 (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: 3 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -588.308262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.308262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.389175 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -173.054 Base-Backbone interact. energy: -0.007 local terms energy: -158.566313 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.081 (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: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -576.308188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.308188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.509691 (E_RNA) where: Base-Base interactions energy: -424.087 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.026 local terms energy: -152.396446 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.202 (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: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -558.343557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.343557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.285926 (E_RNA) where: Base-Base interactions energy: -407.006 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.404 local terms energy: -151.876121 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.942 (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: 492 Temperature: 1.250000 Total energy: -549.738588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.738588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.056548 (E_RNA) where: Base-Base interactions energy: -414.710 where: short stacking energy: -158.064 Base-Backbone interact. energy: -0.455 local terms energy: -134.891739 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.318 (S_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: 492 Temperature: 1.300000 Total energy: -554.803183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.803183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.401611 (E_RNA) where: Base-Base interactions energy: -406.586 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.001 local terms energy: -148.814258 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.598 (S_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: 492 Temperature: 1.350000 Total energy: -543.270230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.270230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.470611 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.001 local terms energy: -137.867240 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -603.262312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.262312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.855425 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.042 local terms energy: -169.660006 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.593 (S_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: 493 Temperature: 0.950000 Total energy: -593.212088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.212088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.414138 (E_RNA) where: Base-Base interactions energy: -435.314 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.002 local terms energy: -159.250505 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -589.795103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.795103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.265171 (E_RNA) where: Base-Base interactions energy: -428.290 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.001 local terms energy: -161.974727 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -584.585441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.162069 (E_RNA) where: Base-Base interactions energy: -419.814 where: short stacking energy: -168.501 Base-Backbone interact. energy: -0.282 local terms energy: -165.065528 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.577 (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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -572.651350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.651350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.945205 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.414 local terms energy: -158.120343 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. 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: -571.559843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.559843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.851905 (E_RNA) where: Base-Base interactions energy: -419.535 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.451 local terms energy: -151.866155 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.292 (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: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -558.194441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.194441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.436603 (E_RNA) where: Base-Base interactions energy: -419.395 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.001 local terms energy: -139.039945 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.242 (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: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -572.266628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.266628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232072 (E_RNA) where: Base-Base interactions energy: -416.898 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.001 local terms energy: -156.333465 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.965 (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: 7 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -552.336155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.336155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.604846 (E_RNA) where: Base-Base interactions energy: -407.796 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.001 local terms energy: -144.807436 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.269 (S_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: 493 Temperature: 1.350000 Total energy: -547.382353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.382353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964709 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.005 local terms energy: -143.680426 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -601.781657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.781657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.068746 (E_RNA) where: Base-Base interactions energy: -431.380 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.001 local terms energy: -170.687791 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -51.886 Dist. restrs. and SS energy: 0.287 (S_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: 494 Temperature: 0.950000 Total energy: -600.813710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.813710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.956856 (E_RNA) where: Base-Base interactions energy: -433.458 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.001 local terms energy: -167.497862 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.143 (S_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: 494 Temperature: 1.000000 Total energy: -592.991096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.991096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.241556 (E_RNA) where: Base-Base interactions energy: -433.242 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.001 local terms energy: -159.998393 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -590.290461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.429639 (E_RNA) where: Base-Base interactions energy: -434.543 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.004 local terms energy: -155.882941 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.139 (S_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: 494 Temperature: 1.100000 Total energy: -573.999414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.999414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.403972 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -168.169 Base-Backbone interact. energy: -0.004 local terms energy: -151.984457 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.405 (S_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: 494 Temperature: 1.150000 Total energy: -566.552100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.552100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.015333 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.001 local terms energy: -154.909878 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.463 (S_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: 494 Temperature: 1.200000 Total energy: -574.164566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.833020 (E_RNA) where: Base-Base interactions energy: -416.629 where: short stacking energy: -167.084 Base-Backbone interact. energy: -0.001 local terms energy: -158.203688 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.668 (S_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: 494 Temperature: 1.250000 Total energy: -551.318005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.318005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.615492 (E_RNA) where: Base-Base interactions energy: -414.139 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.002 local terms energy: -137.475172 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -47.158 Dist. restrs. and SS energy: 0.297 (S_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: 494 Temperature: 1.300000 Total energy: -555.879434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.879434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.223173 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.742 local terms energy: -145.007781 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.344 (S_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: -530.135440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.135440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.615829 (E_RNA) where: Base-Base interactions energy: -402.580 where: short stacking energy: -155.009 Base-Backbone interact. energy: -0.899 local terms energy: -127.136249 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -602.195804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.195804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.354592 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -168.307 Base-Backbone interact. energy: -0.001 local terms energy: -167.732012 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -607.510919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.510919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.120976 (E_RNA) where: Base-Base interactions energy: -442.509 where: short stacking energy: -174.037 Base-Backbone interact. energy: -0.007 local terms energy: -165.605079 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.610 (S_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: 495 Temperature: 1.000000 Total energy: -588.914198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.914198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.529179 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.000 local terms energy: -169.302461 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -589.304073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.655852 (E_RNA) where: Base-Base interactions energy: -436.184 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.019 local terms energy: -153.452492 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -579.186289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.186289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.980722 (E_RNA) where: Base-Base interactions energy: -416.404 where: short stacking energy: -162.678 Base-Backbone interact. energy: -0.241 local terms energy: -163.335735 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.794 (S_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: 495 Temperature: 1.150000 Total energy: -563.418826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.418826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568466 (E_RNA) where: Base-Base interactions energy: -414.981 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.002 local terms energy: -148.584989 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.150 (S_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: 495 Temperature: 1.200000 Total energy: -561.355280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.355280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.335055 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -164.298 Base-Backbone interact. energy: 1.674 local terms energy: -155.596511 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.980 (S_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: 495 Temperature: 1.250000 Total energy: -539.820223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.820223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.092824 (E_RNA) where: Base-Base interactions energy: -409.710 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.002 local terms energy: -130.380398 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.273 (S_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: 495 Temperature: 1.300000 Total energy: -536.477522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.477522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890447 (E_RNA) where: Base-Base interactions energy: -412.533 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.227 local terms energy: -124.130723 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.413 (S_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: -537.885116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.885116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.253301 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -155.119 Base-Backbone interact. energy: -0.662 local terms energy: -134.980398 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 0.368 (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: 4 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -609.814933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.814933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.977800 (E_RNA) where: Base-Base interactions energy: -444.167 where: short stacking energy: -172.891 Base-Backbone interact. energy: -0.004 local terms energy: -166.558611 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -598.814534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.814534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.214090 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.003 local terms energy: -165.976879 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -593.114676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.114676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254749 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.280 local terms energy: -158.086316 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.140 (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: 496 Temperature: 1.050000 Total energy: -580.306981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.306981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.543771 (E_RNA) where: Base-Base interactions energy: -426.953 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.000 local terms energy: -153.590329 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.237 (S_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: 496 Temperature: 1.100000 Total energy: -568.534442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.534442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.230731 (E_RNA) where: Base-Base interactions energy: -423.964 where: short stacking energy: -165.576 Base-Backbone interact. energy: -0.001 local terms energy: -145.266097 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.696 (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: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -579.286611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.286611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.439841 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -159.307 Base-Backbone interact. energy: -0.211 local terms energy: -155.138787 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.153 (S_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: -576.265195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.265195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.756888 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.001 local terms energy: -149.735093 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.492 (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: 8 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -551.249259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.249259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.608823 (E_RNA) where: Base-Base interactions energy: -407.434 where: short stacking energy: -153.125 Base-Backbone interact. energy: -0.001 local terms energy: -144.173089 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 0.360 (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: 7 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -560.824322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.824322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224743 (E_RNA) where: Base-Base interactions energy: -422.281 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.001 local terms energy: -138.941968 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -537.866574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.866574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.317407 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.052 local terms energy: -137.823021 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.451 (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: 4 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -600.233537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.233537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.578700 (E_RNA) where: Base-Base interactions energy: -435.129 where: short stacking energy: -164.935 Base-Backbone interact. energy: -0.082 local terms energy: -165.502658 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -603.253185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.253185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.718348 (E_RNA) where: Base-Base interactions energy: -436.302 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.001 local terms energy: -167.415664 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.465 (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: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -590.206631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.206631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.693179 (E_RNA) where: Base-Base interactions energy: -428.692 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.000 local terms energy: -162.000343 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.487 (S_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: 497 Temperature: 1.050000 Total energy: -575.752103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.752103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.923387 (E_RNA) where: Base-Base interactions energy: -435.324 where: short stacking energy: -163.750 Base-Backbone interact. energy: -0.001 local terms energy: -140.598307 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.171 (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: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -578.370059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.370059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.527633 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -165.533 Base-Backbone interact. energy: -0.001 local terms energy: -149.603797 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.158 (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: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -565.740361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.740361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.943309 (E_RNA) where: Base-Base interactions energy: -417.465 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.607 local terms energy: -150.284755 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -568.712377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.712377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.769302 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -168.022 Base-Backbone interact. energy: -0.579 local terms energy: -150.466916 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 1.057 (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: 7 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -546.757246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.757246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235473 (E_RNA) where: Base-Base interactions energy: -403.476 where: short stacking energy: -156.871 Base-Backbone interact. energy: -0.130 local terms energy: -143.629166 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: 0.478 (S_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: 497 Temperature: 1.300000 Total energy: -553.408578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.408578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.724510 (E_RNA) where: Base-Base interactions energy: -410.982 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.001 local terms energy: -142.741282 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -48.131 Dist. restrs. and SS energy: 0.316 (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: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -534.541414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.541414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.407756 (E_RNA) where: Base-Base interactions energy: -401.056 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.004 local terms energy: -134.347611 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.866 (S_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: -603.097382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.097382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.486963 (E_RNA) where: Base-Base interactions energy: -438.101 where: short stacking energy: -171.240 Base-Backbone interact. energy: -0.575 local terms energy: -164.811535 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.390 (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: 4 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -594.853490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.853490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477202 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.001 local terms energy: -167.675610 where: bonds (distance) C4'-P energy: -31.243 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.624 (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: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -584.774816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.774816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.120309 (E_RNA) where: Base-Base interactions energy: -426.425 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.001 local terms energy: -158.694869 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.345 (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: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -574.138485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.138485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.838880 (E_RNA) where: Base-Base interactions energy: -423.766 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.631 local terms energy: -150.442291 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.700 (S_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: 498 Temperature: 1.100000 Total energy: -567.875150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.093425 (E_RNA) where: Base-Base interactions energy: -417.373 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.026 local terms energy: -152.116915 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -562.320586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.320586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.848638 (E_RNA) where: Base-Base interactions energy: -413.028 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.001 local terms energy: -149.819436 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -560.324991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.324991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.557243 (E_RNA) where: Base-Base interactions energy: -415.233 where: short stacking energy: -158.788 Base-Backbone interact. energy: -0.001 local terms energy: -145.323184 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.232 (S_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: 498 Temperature: 1.250000 Total energy: -560.046409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.288161 (E_RNA) where: Base-Base interactions energy: -418.284 where: short stacking energy: -157.904 Base-Backbone interact. energy: -0.002 local terms energy: -142.001890 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.242 (S_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: 498 Temperature: 1.300000 Total energy: -550.035873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.035873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.177630 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.044 local terms energy: -143.301645 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.142 (S_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: 498 Temperature: 1.350000 Total energy: -532.092564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.092564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.647986 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.004 local terms energy: -129.389478 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.555 (S_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: -600.619626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.619626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.920208 (E_RNA) where: Base-Base interactions energy: -428.821 where: short stacking energy: -170.337 Base-Backbone interact. energy: -0.240 local terms energy: -171.859635 where: bonds (distance) C4'-P energy: -30.300 bonds (distance) P-C4' energy: -33.576 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -54.324 Dist. restrs. and SS energy: 0.301 (S_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: 499 Temperature: 0.950000 Total energy: -593.015710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.015710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.820349 (E_RNA) where: Base-Base interactions energy: -438.146 where: short stacking energy: -173.519 Base-Backbone interact. energy: -0.001 local terms energy: -158.354148 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -589.875956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.875956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.019120 (E_RNA) where: Base-Base interactions energy: -431.400 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.003 local terms energy: -158.887996 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -27.583 tors. eta vs tors. theta energy: -52.567 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -584.041823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.041823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.122304 (E_RNA) where: Base-Base interactions energy: -430.456 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.001 local terms energy: -156.007357 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -576.179005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.179005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.404645 (E_RNA) where: Base-Base interactions energy: -421.526 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -154.877822 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. 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: -569.760033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.760033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.054490 (E_RNA) where: Base-Base interactions energy: -419.754 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.001 local terms energy: -151.242620 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -561.808574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.086332 (E_RNA) where: Base-Base interactions energy: -424.989 where: short stacking energy: -164.216 Base-Backbone interact. energy: -0.011 local terms energy: -137.086349 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.278 (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: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -561.772435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.772435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.008056 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.592 local terms energy: -143.182046 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.236 (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: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -551.788866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.788866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.201454 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.008 local terms energy: -138.869495 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.413 (S_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: 499 Temperature: 1.350000 Total energy: -530.101925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.101925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.699707 (E_RNA) where: Base-Base interactions energy: -397.077 where: short stacking energy: -148.737 Base-Backbone interact. energy: -0.187 local terms energy: -133.435677 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -598.722513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.722513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987674 (E_RNA) where: Base-Base interactions energy: -437.212 where: short stacking energy: -170.711 Base-Backbone interact. energy: -0.004 local terms energy: -163.104609 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -595.836442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.836442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.264766 (E_RNA) where: Base-Base interactions energy: -430.446 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.000 local terms energy: -165.818535 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.428 (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: 500 Temperature: 1.000000 Total energy: -591.135105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.135105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.383365 (E_RNA) where: Base-Base interactions energy: -421.985 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.005 local terms energy: -169.393470 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.248 (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: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -583.608946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.608946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.788355 (E_RNA) where: Base-Base interactions energy: -423.845 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.001 local terms energy: -160.103427 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -583.334388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.615378 (E_RNA) where: Base-Base interactions energy: -430.325 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.001 local terms energy: -153.289581 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.281 (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: 6 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -555.936599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.936599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.393495 (E_RNA) where: Base-Base interactions energy: -412.631 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.041 local terms energy: -143.721434 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.457 (S_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: 500 Temperature: 1.200000 Total energy: -560.328894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.328894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.996654 (E_RNA) where: Base-Base interactions energy: -416.580 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.001 local terms energy: -144.415980 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.668 (S_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: 500 Temperature: 1.250000 Total energy: -555.305605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.305605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.919010 (E_RNA) where: Base-Base interactions energy: -420.184 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.009 local terms energy: -135.726283 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.613 (S_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: 500 Temperature: 1.300000 Total energy: -547.119985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.119985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.750790 (E_RNA) where: Base-Base interactions energy: -402.178 where: short stacking energy: -153.693 Base-Backbone interact. energy: -0.055 local terms energy: -145.517913 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.631 (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: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -539.157204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.157204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.235628 (E_RNA) where: Base-Base interactions energy: -404.214 where: short stacking energy: -157.513 Base-Backbone interact. energy: -0.003 local terms energy: -136.018707 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -611.145187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.145187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.280156 (E_RNA) where: Base-Base interactions energy: -445.131 where: short stacking energy: -173.500 Base-Backbone interact. energy: -0.002 local terms energy: -166.147516 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -593.389039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.389039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.507123 (E_RNA) where: Base-Base interactions energy: -438.065 where: short stacking energy: -168.788 Base-Backbone interact. energy: -0.001 local terms energy: -155.441765 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.118 (S_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: 501 Temperature: 1.000000 Total energy: -583.127283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.478261 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.002 local terms energy: -153.971098 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -573.101159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.101159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.350357 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.619 local terms energy: -150.835484 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.249 (S_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: 501 Temperature: 1.100000 Total energy: -569.150503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.150503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.260427 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.042 local terms energy: -150.834042 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.110 (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: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -564.044598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.044598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657774 (E_RNA) where: Base-Base interactions energy: -410.841 where: short stacking energy: -164.535 Base-Backbone interact. energy: -0.000 local terms energy: -153.816534 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.613 (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: 501 Temperature: 1.200000 Total energy: -561.992647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.992647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.666911 (E_RNA) where: Base-Base interactions energy: -408.445 where: short stacking energy: -152.956 Base-Backbone interact. energy: -0.003 local terms energy: -154.218805 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.674 (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: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -561.628543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.628543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118793 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.001 local terms energy: -143.307870 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -551.658959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.658959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.190048 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.124 local terms energy: -141.117185 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.531 (S_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: 501 Temperature: 1.350000 Total energy: -547.287879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.287879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628061 (E_RNA) where: Base-Base interactions energy: -403.078 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.197 local terms energy: -144.353121 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14056602 moves confirmed later: 14246169 all moves confirmed: 28302771 percent of confirmed moves: 3.537846 current total energy: -560.391759 recalc. total energy: -560.391759 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14364312 moves confirmed later: 14560862 all moves confirmed: 28925174 percent of confirmed moves: 3.615647 current total energy: -535.223900 recalc. total energy: -535.223900 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14275613 moves confirmed later: 14477196 all moves confirmed: 28752809 percent of confirmed moves: 3.594101 current total energy: -535.330678 recalc. total energy: -535.330678 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14366182 moves confirmed later: 14565551 all moves confirmed: 28931733 percent of confirmed moves: 3.616467 current total energy: -538.938737 recalc. total energy: -538.938737 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14136196 moves confirmed later: 14333848 all moves confirmed: 28470044 percent of confirmed moves: 3.558756 current total energy: -539.730156 recalc. total energy: -539.730156 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14082000 moves confirmed later: 14267870 all moves confirmed: 28349870 percent of confirmed moves: 3.543734 current total energy: -498.541832 recalc. total energy: -498.541832 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14364726 moves confirmed later: 14550041 all moves confirmed: 28914767 percent of confirmed moves: 3.614346 current total energy: -523.066488 recalc. total energy: -523.066488 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 14903578 moves confirmed later: 15116682 all moves confirmed: 30020260 percent of confirmed moves: 3.752533 current total energy: -510.354885 recalc. total energy: -510.354885 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 13980891 moves confirmed later: 14171747 all moves confirmed: 28152638 percent of confirmed moves: 3.519080 current total energy: -441.414152 recalc. total energy: -441.414152 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15089199 moves confirmed later: 15301168 all moves confirmed: 30390367 percent of confirmed moves: 3.798796 current total energy: -478.092541 recalc. total energy: -478.092541 out arg RESULTS//1/ID_580-58e34acb_01 Time of doing 8000000 iterations: 6778.043 seconds