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/CDH1-6b0ebc6d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDH1-6b0ebc6d/inputs/seq.fa: 2 curr_seq: _GGCCUGAAGUGACUCGUAAUU_ curr_seq: _UUACGAGUCACUUCAGGCCGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCCUGAAGUGACUCGUAAUU chainId: B, chainSeq: UUACGAGUCACUUCAGGCCGA 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDH1-6b0ebc6d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDH1-6b0ebc6d/inputs/seq.fa: 2 curr_seq: _GGCCUGAAGUGACUCGUAAUU_ curr_seq: _UUACGAGUCACUUCAGGCCGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCCUGAAGUGACUCGUAAUU chainId: B, chainSeq: UUACGAGUCACUUCAGGCCGA 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDH1-6b0ebc6d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDH1-6b0ebc6d/inputs/seq.fa: 2 curr_seq: _GGCCUGAAGUGACUCGUAAUU_ curr_seq: _UUACGAGUCACUUCAGGCCGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCCUGAAGUGACUCGUAAUU chainId: B, chainSeq: UUACGAGUCACUUCAGGCCGA 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDH1-6b0ebc6d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDH1-6b0ebc6d/inputs/seq.fa: 2 curr_seq: _GGCCUGAAGUGACUCGUAAUU_ curr_seq: _UUACGAGUCACUUCAGGCCGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCCUGAAGUGACUCGUAAUU chainId: B, chainSeq: UUACGAGUCACUUCAGGCCGA 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDH1-6b0ebc6d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDH1-6b0ebc6d/inputs/seq.fa: 2 curr_seq: _GGCCUGAAGUGACUCGUAAUU_ curr_seq: _UUACGAGUCACUUCAGGCCGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCCUGAAGUGACUCGUAAUU chainId: B, chainSeq: UUACGAGUCACUUCAGGCCGA 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDH1-6b0ebc6d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDH1-6b0ebc6d/inputs/seq.fa: 2 curr_seq: _GGCCUGAAGUGACUCGUAAUU_ curr_seq: _UUACGAGUCACUUCAGGCCGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCCUGAAGUGACUCGUAAUU chainId: B, chainSeq: UUACGAGUCACUUCAGGCCGA 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDH1-6b0ebc6d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDH1-6b0ebc6d/inputs/seq.fa: 2 curr_seq: _GGCCUGAAGUGACUCGUAAUU_ curr_seq: _UUACGAGUCACUUCAGGCCGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCCUGAAGUGACUCGUAAUU chainId: B, chainSeq: UUACGAGUCACUUCAGGCCGA 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDH1-6b0ebc6d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDH1-6b0ebc6d/inputs/seq.fa: 2 curr_seq: _GGCCUGAAGUGACUCGUAAUU_ curr_seq: _UUACGAGUCACUUCAGGCCGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCCUGAAGUGACUCGUAAUU chainId: B, chainSeq: UUACGAGUCACUUCAGGCCGA 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDH1-6b0ebc6d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDH1-6b0ebc6d/inputs/seq.fa: 2 curr_seq: _GGCCUGAAGUGACUCGUAAUU_ curr_seq: _UUACGAGUCACUUCAGGCCGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCCUGAAGUGACUCGUAAUU chainId: B, chainSeq: UUACGAGUCACUUCAGGCCGA 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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/CDH1-6b0ebc6d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/CDH1-6b0ebc6d/inputs/seq.fa: 2 curr_seq: _GGCCUGAAGUGACUCGUAAUU_ curr_seq: _UUACGAGUCACUUCAGGCCGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GGCCUGAAGUGACUCGUAAUU chainId: B, chainSeq: UUACGAGUCACUUCAGGCCGA 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: 18, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40 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: 647.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605120 (E_RNA) where: Base-Base interactions energy: -1.353 where: short stacking energy: -1.353 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: 747.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 647.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605120 (E_RNA) where: Base-Base interactions energy: -1.353 where: short stacking energy: -1.353 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: 747.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.018 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 647.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605120 (E_RNA) where: Base-Base interactions energy: -1.353 where: short stacking energy: -1.353 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: 747.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.018 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 647.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605120 (E_RNA) where: Base-Base interactions energy: -1.353 where: short stacking energy: -1.353 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: 747.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 647.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605120 (E_RNA) where: Base-Base interactions energy: -1.353 where: short stacking energy: -1.353 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: 747.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 647.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605120 (E_RNA) where: Base-Base interactions energy: -1.353 where: short stacking energy: -1.353 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: 747.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.018 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 647.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605120 (E_RNA) where: Base-Base interactions energy: -1.353 where: short stacking energy: -1.353 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: 747.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.018 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 647.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605120 (E_RNA) where: Base-Base interactions energy: -1.353 where: short stacking energy: -1.353 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: 747.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 647.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605120 (E_RNA) where: Base-Base interactions energy: -1.353 where: short stacking energy: -1.353 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: 747.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.018 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 647.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 647.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605120 (E_RNA) where: Base-Base interactions energy: -1.353 where: short stacking energy: -1.353 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: 747.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -340.631685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.631685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.705413 (E_RNA) where: Base-Base interactions energy: -250.819 where: short stacking energy: -80.984 Base-Backbone interact. energy: -0.139 local terms energy: -98.059126 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -14.994 Dist. restrs. and SS energy: 6.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -339.024562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.024562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.887540 (E_RNA) where: Base-Base interactions energy: -248.279 where: short stacking energy: -94.299 Base-Backbone interact. energy: -0.029 local terms energy: -102.128456 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -339.994661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.994661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.681150 (E_RNA) where: Base-Base interactions energy: -252.176 where: short stacking energy: -91.064 Base-Backbone interact. energy: -0.340 local terms energy: -95.164598 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 7.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -358.014908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.014908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.244435 (E_RNA) where: Base-Base interactions energy: -257.402 where: short stacking energy: -93.329 Base-Backbone interact. energy: -0.557 local terms energy: -110.796063 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 9.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -325.390130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.390130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.456396 (E_RNA) where: Base-Base interactions energy: -237.513 where: short stacking energy: -77.453 Base-Backbone interact. energy: -0.775 local terms energy: -98.911626 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 10.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -346.088514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.088514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.751467 (E_RNA) where: Base-Base interactions energy: -243.862 where: short stacking energy: -99.168 Base-Backbone interact. energy: -0.399 local terms energy: -115.526097 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 12.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -366.012001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.012001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.482830 (E_RNA) where: Base-Base interactions energy: -269.502 where: short stacking energy: -93.645 Base-Backbone interact. energy: -0.198 local terms energy: -102.782319 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -317.095924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.095924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.184682 (E_RNA) where: Base-Base interactions energy: -223.100 where: short stacking energy: -73.865 Base-Backbone interact. energy: -1.087 local terms energy: -109.997505 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 17.089 (S_DIST_RNA) chem. 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: -348.238655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.238655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.170587 (E_RNA) where: Base-Base interactions energy: -248.139 where: short stacking energy: -81.389 Base-Backbone interact. energy: 0.930 local terms energy: -106.962095 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -236.307055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.307055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.395929 (E_RNA) where: Base-Base interactions energy: -163.295 where: short stacking energy: -58.168 Base-Backbone interact. energy: 3.197 local terms energy: -94.227435 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -9.899 Dist. restrs. and SS energy: 17.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -411.614095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.614095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.064670 (E_RNA) where: Base-Base interactions energy: -299.225 where: short stacking energy: -102.211 Base-Backbone interact. energy: -0.453 local terms energy: -114.386278 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -405.021492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.021492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.172116 (E_RNA) where: Base-Base interactions energy: -302.345 where: short stacking energy: -106.815 Base-Backbone interact. energy: -0.644 local terms energy: -112.292896 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -381.944639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.944639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.436725 (E_RNA) where: Base-Base interactions energy: -270.144 where: short stacking energy: -99.968 Base-Backbone interact. energy: 0.045 local terms energy: -117.337631 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -366.951881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.951881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.324996 (E_RNA) where: Base-Base interactions energy: -255.480 where: short stacking energy: -94.803 Base-Backbone interact. energy: -0.780 local terms energy: -119.064874 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -372.002066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.002066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.155752 (E_RNA) where: Base-Base interactions energy: -271.679 where: short stacking energy: -94.691 Base-Backbone interact. energy: -0.799 local terms energy: -115.224018 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 12.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.546 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -448.525180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.525180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.817391 (E_RNA) where: Base-Base interactions energy: -330.839 where: short stacking energy: -112.714 Base-Backbone interact. energy: -1.091 local terms energy: -118.886734 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 2.292 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -344.597278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.597278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.363544 (E_RNA) where: Base-Base interactions energy: -255.614 where: short stacking energy: -109.040 Base-Backbone interact. energy: 0.155 local terms energy: -98.342526 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 8.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -352.877942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.877942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.242996 (E_RNA) where: Base-Base interactions energy: -248.854 where: short stacking energy: -79.456 Base-Backbone interact. energy: -0.597 local terms energy: -110.241989 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -360.755603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.755603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.848679 (E_RNA) where: Base-Base interactions energy: -259.308 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.128 local terms energy: -107.413285 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 6.093 (S_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: -325.136390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.136390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.393768 (E_RNA) where: Base-Base interactions energy: -245.018 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.165 local terms energy: -88.210421 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -434.110968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.110968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.491049 (E_RNA) where: Base-Base interactions energy: -310.732 where: short stacking energy: -100.315 Base-Backbone interact. energy: -0.645 local terms energy: -128.123491 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -410.697062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.697062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.667718 (E_RNA) where: Base-Base interactions energy: -299.261 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.504 local terms energy: -114.902783 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -22.350 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -375.935394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.935394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.300565 (E_RNA) where: Base-Base interactions energy: -261.390 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.396 local terms energy: -117.514577 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -379.006092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.006092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.954808 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -96.497 Base-Backbone interact. energy: 0.794 local terms energy: -106.011320 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -494.876166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.876166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.617398 (E_RNA) where: Base-Base interactions energy: -358.629 where: short stacking energy: -134.332 Base-Backbone interact. energy: -0.166 local terms energy: -139.822443 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -379.222721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.222721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.323088 (E_RNA) where: Base-Base interactions energy: -263.732 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.115 local terms energy: -124.624309 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -21.301 Dist. restrs. and SS energy: 8.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -395.924663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.924663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.821215 (E_RNA) where: Base-Base interactions energy: -281.066 where: short stacking energy: -111.478 Base-Backbone interact. energy: -0.704 local terms energy: -126.472600 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -29.178 Dist. restrs. and SS energy: 10.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -354.061848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.061848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.093138 (E_RNA) where: Base-Base interactions energy: -256.062 where: short stacking energy: -98.300 Base-Backbone interact. energy: -0.704 local terms energy: -106.592513 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -326.618595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.618595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.985685 (E_RNA) where: Base-Base interactions energy: -221.443 where: short stacking energy: -80.663 Base-Backbone interact. energy: 0.034 local terms energy: -114.577182 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -341.286410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.286410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.642943 (E_RNA) where: Base-Base interactions energy: -259.331 where: short stacking energy: -94.455 Base-Backbone interact. energy: -0.362 local terms energy: -91.103494 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -449.100250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.100250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.212996 (E_RNA) where: Base-Base interactions energy: -312.187 where: short stacking energy: -110.723 Base-Backbone interact. energy: -0.329 local terms energy: -140.022108 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -30.190 Dist. restrs. and SS energy: 3.113 (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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.167136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.167136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.986131 (E_RNA) where: Base-Base interactions energy: -301.693 where: short stacking energy: -111.830 Base-Backbone interact. energy: -0.284 local terms energy: -126.009467 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 4.819 (S_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: 5 Temperature: 1.000000 Total energy: -391.268766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.268766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.164911 (E_RNA) where: Base-Base interactions energy: -287.331 where: short stacking energy: -98.446 Base-Backbone interact. energy: -0.811 local terms energy: -112.715582 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -18.557 Dist. restrs. and SS energy: 8.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -503.115286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.115286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.485657 (E_RNA) where: Base-Base interactions energy: -385.104 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.055 local terms energy: -121.343310 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 3.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -411.751577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.751577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.770921 (E_RNA) where: Base-Base interactions energy: -310.586 where: short stacking energy: -106.730 Base-Backbone interact. energy: 0.254 local terms energy: -105.439386 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -24.346 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: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -406.688215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.688215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.782228 (E_RNA) where: Base-Base interactions energy: -288.308 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.771 local terms energy: -124.703231 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -373.306855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.306855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.122252 (E_RNA) where: Base-Base interactions energy: -262.091 where: short stacking energy: -107.749 Base-Backbone interact. energy: -0.241 local terms energy: -117.790255 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -366.600902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.600902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.964053 (E_RNA) where: Base-Base interactions energy: -269.787 where: short stacking energy: -104.220 Base-Backbone interact. energy: 1.868 local terms energy: -107.044932 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -368.961585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.961585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.574360 (E_RNA) where: Base-Base interactions energy: -278.601 where: short stacking energy: -93.468 Base-Backbone interact. energy: -0.202 local terms energy: -94.771234 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -22.464 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -350.238289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.238289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.624036 (E_RNA) where: Base-Base interactions energy: -261.896 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.288 local terms energy: -95.439949 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -22.742 Dist. restrs. and SS energy: 7.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -440.827992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.827992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.594591 (E_RNA) where: Base-Base interactions energy: -316.178 where: short stacking energy: -111.759 Base-Backbone interact. energy: -0.920 local terms energy: -127.583066 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -449.285614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.285614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.629716 (E_RNA) where: Base-Base interactions energy: -325.048 where: short stacking energy: -111.238 Base-Backbone interact. energy: -1.181 local terms energy: -125.400359 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -28.497 Dist. restrs. and SS energy: 2.344 (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: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -524.957901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.957901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.828602 (E_RNA) where: Base-Base interactions energy: -379.947 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.029 local terms energy: -147.851860 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 2.871 (S_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: 6 Temperature: 1.050000 Total energy: -398.382811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.382811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.243862 (E_RNA) where: Base-Base interactions energy: -290.653 where: short stacking energy: -103.820 Base-Backbone interact. energy: -0.365 local terms energy: -113.494831 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -22.626 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -438.988713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.988713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.546425 (E_RNA) where: Base-Base interactions energy: -308.847 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.242 local terms energy: -136.457507 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -421.528255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.528255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.589713 (E_RNA) where: Base-Base interactions energy: -304.537 where: short stacking energy: -109.429 Base-Backbone interact. energy: -0.650 local terms energy: -122.556437 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -12.905 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 6.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -395.933837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.933837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.512491 (E_RNA) where: Base-Base interactions energy: -278.770 where: short stacking energy: -117.357 Base-Backbone interact. energy: -2.504 local terms energy: -124.571970 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -364.531233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.531233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.889474 (E_RNA) where: Base-Base interactions energy: -278.868 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.121 local terms energy: -94.900434 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 9.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -372.236142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.236142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.921626 (E_RNA) where: Base-Base interactions energy: -274.949 where: short stacking energy: -103.173 Base-Backbone interact. energy: -0.231 local terms energy: -103.741055 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 6.685 (S_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: 6 Temperature: 1.350000 Total energy: -352.060587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.060587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.594455 (E_RNA) where: Base-Base interactions energy: -251.924 where: short stacking energy: -101.562 Base-Backbone interact. energy: -2.548 local terms energy: -108.122345 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 10.534 (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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -446.944128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.944128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.269692 (E_RNA) where: Base-Base interactions energy: -331.465 where: short stacking energy: -117.776 Base-Backbone interact. energy: 0.575 local terms energy: -123.051494 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -528.924743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.924743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.665681 (E_RNA) where: Base-Base interactions energy: -381.676 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.069 local terms energy: -149.920387 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -42.502 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -447.243894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.243894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.850397 (E_RNA) where: Base-Base interactions energy: -330.048 where: short stacking energy: -111.872 Base-Backbone interact. energy: 1.226 local terms energy: -120.028745 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -457.588573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.588573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.190980 (E_RNA) where: Base-Base interactions energy: -335.131 where: short stacking energy: -129.369 Base-Backbone interact. energy: -0.644 local terms energy: -132.415924 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -32.687 Dist. restrs. and SS energy: 10.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -366.047121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.047121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.419482 (E_RNA) where: Base-Base interactions energy: -271.812 where: short stacking energy: -93.741 Base-Backbone interact. energy: -1.507 local terms energy: -101.172336 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 8.372 (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: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -423.577721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.577721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.397756 (E_RNA) where: Base-Base interactions energy: -317.783 where: short stacking energy: -117.697 Base-Backbone interact. energy: -0.445 local terms energy: -108.803871 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -392.351871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.351871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.597391 (E_RNA) where: Base-Base interactions energy: -291.638 where: short stacking energy: -98.698 Base-Backbone interact. energy: -0.051 local terms energy: -106.528888 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -21.089 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -403.079219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.079219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.571067 (E_RNA) where: Base-Base interactions energy: -298.041 where: short stacking energy: -118.786 Base-Backbone interact. energy: -1.580 local terms energy: -110.950009 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -33.135 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: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -335.361718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.361718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.663982 (E_RNA) where: Base-Base interactions energy: -235.952 where: short stacking energy: -86.879 Base-Backbone interact. energy: -0.197 local terms energy: -111.516082 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 12.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -375.799825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.799825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.528720 (E_RNA) where: Base-Base interactions energy: -271.111 where: short stacking energy: -109.716 Base-Backbone interact. energy: -0.782 local terms energy: -113.635582 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 9.729 (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: 8 Temperature: 0.900000 Total energy: -543.279610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.842554 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -145.673 Base-Backbone interact. energy: -0.102 local terms energy: -154.870812 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -459.151876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.151876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.273857 (E_RNA) where: Base-Base interactions energy: -338.963 where: short stacking energy: -116.715 Base-Backbone interact. energy: -0.176 local terms energy: -122.772328 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -454.432924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.432924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.093623 (E_RNA) where: Base-Base interactions energy: -318.519 where: short stacking energy: -113.359 Base-Backbone interact. energy: -0.240 local terms energy: -139.504675 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -455.706537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.706537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.363545 (E_RNA) where: Base-Base interactions energy: -337.108 where: short stacking energy: -129.769 Base-Backbone interact. energy: 0.731 local terms energy: -123.987020 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 4.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -456.532519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.532519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.493492 (E_RNA) where: Base-Base interactions energy: -330.512 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.211 local terms energy: -128.349430 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 1.961 (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: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -358.772398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.772398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.832444 (E_RNA) where: Base-Base interactions energy: -276.030 where: short stacking energy: -109.532 Base-Backbone interact. energy: 1.737 local terms energy: -101.115384 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 13.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -413.461341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.461341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.534270 (E_RNA) where: Base-Base interactions energy: -298.974 where: short stacking energy: -113.462 Base-Backbone interact. energy: -0.637 local terms energy: -123.922948 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 10.073 (S_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: 8 Temperature: 1.250000 Total energy: -381.888676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.888676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.382363 (E_RNA) where: Base-Base interactions energy: -279.323 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.919 local terms energy: -112.140006 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 10.494 (S_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: 8 Temperature: 1.300000 Total energy: -380.948211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.948211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.307220 (E_RNA) where: Base-Base interactions energy: -278.003 where: short stacking energy: -101.838 Base-Backbone interact. energy: 1.164 local terms energy: -109.468276 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -22.560 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: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -348.642373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.642373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.284067 (E_RNA) where: Base-Base interactions energy: -256.682 where: short stacking energy: -97.392 Base-Backbone interact. energy: -1.241 local terms energy: -111.360581 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -16.975 Dist. restrs. and SS energy: 20.642 (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: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -548.242920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.242920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.725513 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.302 local terms energy: -154.313664 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -42.890 Dist. restrs. and SS energy: 2.483 (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: -469.251192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.251192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.572492 (E_RNA) where: Base-Base interactions energy: -338.288 where: short stacking energy: -116.510 Base-Backbone interact. energy: 1.894 local terms energy: -135.374381 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -433.545813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.545813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.509536 (E_RNA) where: Base-Base interactions energy: -319.850 where: short stacking energy: -117.080 Base-Backbone interact. energy: -0.404 local terms energy: -125.325216 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 11.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -494.321172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.321172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.768374 (E_RNA) where: Base-Base interactions energy: -356.939 where: short stacking energy: -129.026 Base-Backbone interact. energy: -1.009 local terms energy: -138.820773 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 2.447 (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: 9 Temperature: 1.100000 Total energy: -442.863892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.863892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.899590 (E_RNA) where: Base-Base interactions energy: -323.530 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.102 local terms energy: -125.267779 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -446.680126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.680126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.818103 (E_RNA) where: Base-Base interactions energy: -334.530 where: short stacking energy: -139.692 Base-Backbone interact. energy: 0.966 local terms energy: -120.225065 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -28.847 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -386.698206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.698206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.760354 (E_RNA) where: Base-Base interactions energy: -278.696 where: short stacking energy: -96.033 Base-Backbone interact. energy: 2.361 local terms energy: -124.120663 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 13.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -392.605785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.605785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.358729 (E_RNA) where: Base-Base interactions energy: -285.264 where: short stacking energy: -100.603 Base-Backbone interact. energy: -0.469 local terms energy: -115.626203 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 8.753 (S_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: 9 Temperature: 1.300000 Total energy: -397.701009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.701009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.641503 (E_RNA) where: Base-Base interactions energy: -302.082 where: short stacking energy: -113.503 Base-Backbone interact. energy: -1.200 local terms energy: -99.359557 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -397.082234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.082234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.697150 (E_RNA) where: Base-Base interactions energy: -287.530 where: short stacking energy: -110.239 Base-Backbone interact. energy: -1.446 local terms energy: -112.721619 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 4.615 (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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -555.083142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.083142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.509785 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.505 local terms energy: -154.557368 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -481.515231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.515231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.665252 (E_RNA) where: Base-Base interactions energy: -348.500 where: short stacking energy: -123.675 Base-Backbone interact. energy: 0.097 local terms energy: -135.262647 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -511.736659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.736659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.362368 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -142.770 Base-Backbone interact. energy: 0.001 local terms energy: -133.988151 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -435.917122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.917122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.848085 (E_RNA) where: Base-Base interactions energy: -308.066 where: short stacking energy: -119.529 Base-Backbone interact. energy: -0.518 local terms energy: -133.264043 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -27.401 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -445.549340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.549340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.095278 (E_RNA) where: Base-Base interactions energy: -321.727 where: short stacking energy: -129.954 Base-Backbone interact. energy: -0.311 local terms energy: -130.057660 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -429.780653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.780653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.297358 (E_RNA) where: Base-Base interactions energy: -322.513 where: short stacking energy: -133.026 Base-Backbone interact. energy: 1.454 local terms energy: -116.238110 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 7.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -426.132897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.132897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.073081 (E_RNA) where: Base-Base interactions energy: -310.750 where: short stacking energy: -110.527 Base-Backbone interact. energy: -0.950 local terms energy: -120.373210 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 5.940 (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: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -413.886490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.886490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.735517 (E_RNA) where: Base-Base interactions energy: -317.557 where: short stacking energy: -121.623 Base-Backbone interact. energy: 0.252 local terms energy: -103.431213 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -396.688040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.688040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.449564 (E_RNA) where: Base-Base interactions energy: -289.374 where: short stacking energy: -106.895 Base-Backbone interact. energy: 0.846 local terms energy: -114.921682 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -26.328 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -398.877344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.877344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.982846 (E_RNA) where: Base-Base interactions energy: -300.013 where: short stacking energy: -101.222 Base-Backbone interact. energy: 0.176 local terms energy: -102.145736 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -543.463835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.463835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773194 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.078 local terms energy: -150.451442 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -508.308092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.308092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.316833 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -140.373 Base-Backbone interact. energy: 1.238 local terms energy: -145.521088 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 2.009 (S_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: 11 Temperature: 1.000000 Total energy: -477.123700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.123700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.826376 (E_RNA) where: Base-Base interactions energy: -339.271 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.635 local terms energy: -139.531980 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -36.627 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -459.159349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.159349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.045787 (E_RNA) where: Base-Base interactions energy: -323.598 where: short stacking energy: -114.841 Base-Backbone interact. energy: -0.390 local terms energy: -137.057691 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -441.254095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.254095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.354649 (E_RNA) where: Base-Base interactions energy: -327.616 where: short stacking energy: -119.430 Base-Backbone interact. energy: -0.421 local terms energy: -119.317783 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -443.454591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.454591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.581434 (E_RNA) where: Base-Base interactions energy: -324.903 where: short stacking energy: -134.357 Base-Backbone interact. energy: -0.901 local terms energy: -124.776729 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 7.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -427.967146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.967146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.665119 (E_RNA) where: Base-Base interactions energy: -306.817 where: short stacking energy: -114.966 Base-Backbone interact. energy: -1.596 local terms energy: -126.252308 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -30.643 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -445.683488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.683488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.274237 (E_RNA) where: Base-Base interactions energy: -330.813 where: short stacking energy: -133.257 Base-Backbone interact. energy: -0.085 local terms energy: -121.375749 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -394.510378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.510378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.511518 (E_RNA) where: Base-Base interactions energy: -283.024 where: short stacking energy: -113.380 Base-Backbone interact. energy: 1.027 local terms energy: -118.514398 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -27.656 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -395.809998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.809998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.381337 (E_RNA) where: Base-Base interactions energy: -290.162 where: short stacking energy: -101.914 Base-Backbone interact. energy: -0.491 local terms energy: -108.728571 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 3.571 (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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -545.359043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889737 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.245 local terms energy: -154.624915 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -520.930745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.930745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.293001 (E_RNA) where: Base-Base interactions energy: -377.977 where: short stacking energy: -145.122 Base-Backbone interact. energy: -0.198 local terms energy: -145.118041 where: bonds (distance) C4'-P energy: -29.119 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 2.362 (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: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -491.657343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.657343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.628619 (E_RNA) where: Base-Base interactions energy: -356.865 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.002 local terms energy: -136.761935 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -465.086523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.086523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.816575 (E_RNA) where: Base-Base interactions energy: -338.276 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.708 local terms energy: -127.831952 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 1.730 (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: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -437.300739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.300739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.635063 (E_RNA) where: Base-Base interactions energy: -314.977 where: short stacking energy: -130.073 Base-Backbone interact. energy: -0.726 local terms energy: -130.932541 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 9.334 (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: 12 Temperature: 1.150000 Total energy: -457.240549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.240549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.615622 (E_RNA) where: Base-Base interactions energy: -329.065 where: short stacking energy: -118.980 Base-Backbone interact. energy: -0.242 local terms energy: -129.307991 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -446.078280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.078280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.963090 (E_RNA) where: Base-Base interactions energy: -326.553 where: short stacking energy: -122.593 Base-Backbone interact. energy: -1.219 local terms energy: -124.681749 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -430.221415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.221415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.606481 (E_RNA) where: Base-Base interactions energy: -315.384 where: short stacking energy: -116.006 Base-Backbone interact. energy: -1.343 local terms energy: -123.879467 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 10.385 (S_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: 12 Temperature: 1.300000 Total energy: -440.373000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.373000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.505180 (E_RNA) where: Base-Base interactions energy: -319.069 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.659 local terms energy: -125.067596 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 4.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -408.008707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.008707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.621790 (E_RNA) where: Base-Base interactions energy: -291.158 where: short stacking energy: -101.830 Base-Backbone interact. energy: -1.200 local terms energy: -121.263729 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 5.613 (S_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: 13 Temperature: 0.900000 Total energy: -536.885231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.885231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.412376 (E_RNA) where: Base-Base interactions energy: -396.610 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.162 local terms energy: -142.640097 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -41.042 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: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -520.387768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.387768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.387612 (E_RNA) where: Base-Base interactions energy: -370.265 where: short stacking energy: -142.787 Base-Backbone interact. energy: -0.430 local terms energy: -150.934537 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -514.247917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.247917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.465999 (E_RNA) where: Base-Base interactions energy: -379.030 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.077 local terms energy: -135.358249 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -38.214 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: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -444.485131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.485131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.757759 (E_RNA) where: Base-Base interactions energy: -320.691 where: short stacking energy: -118.683 Base-Backbone interact. energy: 1.240 local terms energy: -129.307031 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 4.273 (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: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -472.237211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.237211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.155094 (E_RNA) where: Base-Base interactions energy: -346.300 where: short stacking energy: -130.038 Base-Backbone interact. energy: -0.050 local terms energy: -127.805423 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -31.061 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -467.277082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.277082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.651311 (E_RNA) where: Base-Base interactions energy: -351.062 where: short stacking energy: -126.145 Base-Backbone interact. energy: -0.741 local terms energy: -118.848584 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -32.536 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -470.995643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.995643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.885931 (E_RNA) where: Base-Base interactions energy: -356.057 where: short stacking energy: -131.168 Base-Backbone interact. energy: -0.745 local terms energy: -116.084106 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -449.618083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.618083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.704112 (E_RNA) where: Base-Base interactions energy: -331.643 where: short stacking energy: -121.368 Base-Backbone interact. energy: 3.023 local terms energy: -123.084345 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 2.086 (S_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: 13 Temperature: 1.300000 Total energy: -411.857078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.857078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.346491 (E_RNA) where: Base-Base interactions energy: -307.601 where: short stacking energy: -106.735 Base-Backbone interact. energy: -1.331 local terms energy: -108.413664 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -405.804771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.804771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.038458 (E_RNA) where: Base-Base interactions energy: -300.444 where: short stacking energy: -115.075 Base-Backbone interact. energy: -0.421 local terms energy: -113.173003 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -16.295 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -29.750 Dist. restrs. and SS energy: 8.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -558.885929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.885929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.920929 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -154.504 Base-Backbone interact. energy: -0.000 local terms energy: -170.686488 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 2.035 (S_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: -528.964770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.964770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.017422 (E_RNA) where: Base-Base interactions energy: -377.946 where: short stacking energy: -146.395 Base-Backbone interact. energy: -0.454 local terms energy: -151.617302 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -44.531 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -515.079330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.079330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.952325 (E_RNA) where: Base-Base interactions energy: -376.102 where: short stacking energy: -138.335 Base-Backbone interact. energy: -0.153 local terms energy: -139.697440 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -37.698 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: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -456.019205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.019205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.952252 (E_RNA) where: Base-Base interactions energy: -328.545 where: short stacking energy: -123.148 Base-Backbone interact. energy: 0.311 local terms energy: -135.718184 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -488.054074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.054074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.048601 (E_RNA) where: Base-Base interactions energy: -362.780 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.818 local terms energy: -127.537382 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -444.113059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.113059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.202040 (E_RNA) where: Base-Base interactions energy: -323.487 where: short stacking energy: -122.144 Base-Backbone interact. energy: 1.253 local terms energy: -126.967694 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -473.620354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.620354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.243431 (E_RNA) where: Base-Base interactions energy: -342.677 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.440 local terms energy: -133.126049 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -464.928236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.928236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.175302 (E_RNA) where: Base-Base interactions energy: -340.364 where: short stacking energy: -133.018 Base-Backbone interact. energy: -0.438 local terms energy: -126.373871 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -408.635473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.635473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.542793 (E_RNA) where: Base-Base interactions energy: -294.454 where: short stacking energy: -108.885 Base-Backbone interact. energy: -1.141 local terms energy: -118.947787 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -385.334196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.334196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.183173 (E_RNA) where: Base-Base interactions energy: -293.173 where: short stacking energy: -121.117 Base-Backbone interact. energy: -0.621 local terms energy: -103.389301 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 11.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -548.711569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.711569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.493488 (E_RNA) where: Base-Base interactions energy: -395.951 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.016 local terms energy: -155.526371 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -529.342981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.342981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.424884 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -141.180 Base-Backbone interact. energy: -1.629 local terms energy: -151.822928 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -42.654 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -519.384264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.384264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.758697 (E_RNA) where: Base-Base interactions energy: -368.217 where: short stacking energy: -144.492 Base-Backbone interact. energy: 0.322 local terms energy: -154.863754 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 3.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -491.764646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.764646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.948457 (E_RNA) where: Base-Base interactions energy: -359.501 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.797 local terms energy: -134.650092 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 3.184 (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: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -467.317567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.317567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.647011 (E_RNA) where: Base-Base interactions energy: -340.531 where: short stacking energy: -133.683 Base-Backbone interact. energy: -0.066 local terms energy: -130.050122 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -481.105695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.105695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.030514 (E_RNA) where: Base-Base interactions energy: -352.267 where: short stacking energy: -125.915 Base-Backbone interact. energy: -0.006 local terms energy: -129.756929 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -436.679791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.679791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.174208 (E_RNA) where: Base-Base interactions energy: -309.762 where: short stacking energy: -116.390 Base-Backbone interact. energy: 0.877 local terms energy: -132.289605 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -413.857112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.857112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.826551 (E_RNA) where: Base-Base interactions energy: -315.856 where: short stacking energy: -120.026 Base-Backbone interact. energy: -0.406 local terms energy: -101.564421 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -466.608779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.608779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.278968 (E_RNA) where: Base-Base interactions energy: -343.687 where: short stacking energy: -129.946 Base-Backbone interact. energy: -1.442 local terms energy: -124.149668 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -409.946491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.946491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.088298 (E_RNA) where: Base-Base interactions energy: -298.054 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.396 local terms energy: -116.638084 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -544.825149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.825149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.227951 (E_RNA) where: Base-Base interactions energy: -391.541 where: short stacking energy: -141.795 Base-Backbone interact. energy: -0.088 local terms energy: -153.599436 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -41.485 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: 16 Temperature: 0.950000 Total energy: -526.829265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.829265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.343523 (E_RNA) where: Base-Base interactions energy: -390.809 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.213 local terms energy: -138.322009 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 2.514 (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: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -525.437673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.437673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.004008 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -151.391 Base-Backbone interact. energy: 0.238 local terms energy: -148.015538 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -507.058394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.058394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.602482 (E_RNA) where: Base-Base interactions energy: -366.426 where: short stacking energy: -145.600 Base-Backbone interact. energy: -0.483 local terms energy: -145.693273 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -37.165 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: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -473.087263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.087263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.866440 (E_RNA) where: Base-Base interactions energy: -340.787 where: short stacking energy: -123.403 Base-Backbone interact. energy: -0.010 local terms energy: -134.069486 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 1.779 (S_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: -477.402398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.402398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.724642 (E_RNA) where: Base-Base interactions energy: -343.801 where: short stacking energy: -136.807 Base-Backbone interact. energy: 1.444 local terms energy: -138.366867 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -439.191952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.191952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.000845 (E_RNA) where: Base-Base interactions energy: -316.559 where: short stacking energy: -117.543 Base-Backbone interact. energy: 0.184 local terms energy: -127.626027 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -29.867 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -420.833624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.833624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.638005 (E_RNA) where: Base-Base interactions energy: -315.940 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.158 local terms energy: -108.540748 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -441.175725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.175725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.596165 (E_RNA) where: Base-Base interactions energy: -336.775 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.517 local terms energy: -107.303583 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 3.420 (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: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -416.776071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.776071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.567622 (E_RNA) where: Base-Base interactions energy: -294.763 where: short stacking energy: -110.515 Base-Backbone interact. energy: -0.625 local terms energy: -125.178803 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -527.668926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.668926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.795220 (E_RNA) where: Base-Base interactions energy: -376.891 where: short stacking energy: -141.535 Base-Backbone interact. energy: 0.556 local terms energy: -151.459738 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -38.583 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: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -540.441921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.441921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.382231 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.174 local terms energy: -155.694576 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -530.870233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.870233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.961206 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.150 local terms energy: -149.987428 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -493.990849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.990849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.692933 (E_RNA) where: Base-Base interactions energy: -350.961 where: short stacking energy: -140.238 Base-Backbone interact. energy: -1.355 local terms energy: -145.376957 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -480.777727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.777727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.332281 (E_RNA) where: Base-Base interactions energy: -348.273 where: short stacking energy: -132.282 Base-Backbone interact. energy: -0.706 local terms energy: -133.353426 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 1.555 (S_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: 17 Temperature: 1.150000 Total energy: -459.744585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.744585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.126235 (E_RNA) where: Base-Base interactions energy: -325.983 where: short stacking energy: -122.216 Base-Backbone interact. energy: 0.022 local terms energy: -137.165542 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 3.382 (S_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: 17 Temperature: 1.200000 Total energy: -419.291930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.291930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.175850 (E_RNA) where: Base-Base interactions energy: -308.352 where: short stacking energy: -107.272 Base-Backbone interact. energy: -1.282 local terms energy: -111.541964 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -469.529757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.529757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.689278 (E_RNA) where: Base-Base interactions energy: -343.856 where: short stacking energy: -129.001 Base-Backbone interact. energy: -0.783 local terms energy: -128.050164 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -424.371810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.371810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.513447 (E_RNA) where: Base-Base interactions energy: -310.942 where: short stacking energy: -110.536 Base-Backbone interact. energy: 0.760 local terms energy: -116.331707 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 2.142 (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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -412.054288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.054288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.934602 (E_RNA) where: Base-Base interactions energy: -301.695 where: short stacking energy: -108.264 Base-Backbone interact. energy: -0.847 local terms energy: -120.392681 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 10.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -535.299510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.299510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.140315 (E_RNA) where: Base-Base interactions energy: -385.466 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.819 local terms energy: -152.090828 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -543.588915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.588915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.123650 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.845 local terms energy: -145.109558 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -40.380 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: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -530.834562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.834562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.392373 (E_RNA) where: Base-Base interactions energy: -383.142 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.011 local terms energy: -149.239256 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -492.988272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.988272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.571155 (E_RNA) where: Base-Base interactions energy: -362.579 where: short stacking energy: -136.525 Base-Backbone interact. energy: -1.123 local terms energy: -134.195076 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -482.557423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.557423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.751289 (E_RNA) where: Base-Base interactions energy: -353.247 where: short stacking energy: -135.078 Base-Backbone interact. energy: 0.113 local terms energy: -131.617633 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -482.623971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.623971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.346114 (E_RNA) where: Base-Base interactions energy: -350.408 where: short stacking energy: -135.872 Base-Backbone interact. energy: 0.192 local terms energy: -135.130344 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -505.590392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.590392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.955449 (E_RNA) where: Base-Base interactions energy: -379.007 where: short stacking energy: -142.180 Base-Backbone interact. energy: -0.566 local terms energy: -126.382440 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -40.823 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: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -403.195770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.195770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.314671 (E_RNA) where: Base-Base interactions energy: -293.770 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.211 local terms energy: -117.333789 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -437.250260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.250260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.897552 (E_RNA) where: Base-Base interactions energy: -318.227 where: short stacking energy: -121.999 Base-Backbone interact. energy: 0.707 local terms energy: -124.377965 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -409.447839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.447839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.158140 (E_RNA) where: Base-Base interactions energy: -305.382 where: short stacking energy: -117.973 Base-Backbone interact. energy: -1.744 local terms energy: -112.031915 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 9.710 (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: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -537.326019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.326019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.689981 (E_RNA) where: Base-Base interactions energy: -394.713 where: short stacking energy: -147.334 Base-Backbone interact. energy: 0.980 local terms energy: -144.028775 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -538.775610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.775610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.152670 (E_RNA) where: Base-Base interactions energy: -394.091 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.895 local terms energy: -144.167645 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -41.866 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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -539.086943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.086943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.467953 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.007 local terms energy: -149.006091 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -494.339381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.339381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.332226 (E_RNA) where: Base-Base interactions energy: -353.970 where: short stacking energy: -135.798 Base-Backbone interact. energy: -0.079 local terms energy: -141.283593 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -36.976 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: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -486.757013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.757013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.129022 (E_RNA) where: Base-Base interactions energy: -358.739 where: short stacking energy: -137.166 Base-Backbone interact. energy: 1.999 local terms energy: -136.389412 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -520.139836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.139836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.867933 (E_RNA) where: Base-Base interactions energy: -378.741 where: short stacking energy: -145.867 Base-Backbone interact. energy: -0.531 local terms energy: -141.596118 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -40.496 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: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -465.906388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.906388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.904212 (E_RNA) where: Base-Base interactions energy: -348.136 where: short stacking energy: -134.220 Base-Backbone interact. energy: 2.683 local terms energy: -124.451187 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -449.940155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.940155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.163020 (E_RNA) where: Base-Base interactions energy: -337.663 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.427 local terms energy: -115.073044 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -402.402056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.402056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.373949 (E_RNA) where: Base-Base interactions energy: -288.264 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.185 local terms energy: -118.924494 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -31.469 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: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -399.943483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.943483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.737502 (E_RNA) where: Base-Base interactions energy: -288.891 where: short stacking energy: -115.383 Base-Backbone interact. energy: -0.455 local terms energy: -122.391838 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 11.794 (S_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: 20 Temperature: 0.900000 Total energy: -539.178766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.880056 (E_RNA) where: Base-Base interactions energy: -386.606 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.002 local terms energy: -153.279808 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -535.041012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.041012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.479928 (E_RNA) where: Base-Base interactions energy: -388.793 where: short stacking energy: -145.297 Base-Backbone interact. energy: -0.401 local terms energy: -146.285803 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -43.421 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: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -517.034576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.034576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.310758 (E_RNA) where: Base-Base interactions energy: -377.949 where: short stacking energy: -147.018 Base-Backbone interact. energy: -0.281 local terms energy: -139.080692 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -42.843 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: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -503.852551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.852551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.453731 (E_RNA) where: Base-Base interactions energy: -380.426 where: short stacking energy: -143.405 Base-Backbone interact. energy: 1.343 local terms energy: -125.370839 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -534.242449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.242449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.610858 (E_RNA) where: Base-Base interactions energy: -382.514 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.333 local terms energy: -151.764393 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -41.315 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: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -490.929237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.929237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.201777 (E_RNA) where: Base-Base interactions energy: -371.118 where: short stacking energy: -148.892 Base-Backbone interact. energy: 2.171 local terms energy: -126.254804 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 4.273 (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: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -455.093600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.093600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.720227 (E_RNA) where: Base-Base interactions energy: -333.189 where: short stacking energy: -123.012 Base-Backbone interact. energy: 0.960 local terms energy: -127.491867 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 4.627 (S_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: 20 Temperature: 1.250000 Total energy: -462.117289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.117289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.906086 (E_RNA) where: Base-Base interactions energy: -341.042 where: short stacking energy: -116.325 Base-Backbone interact. energy: 2.298 local terms energy: -124.162041 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -27.737 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: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -390.064164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.064164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.283500 (E_RNA) where: Base-Base interactions energy: -291.319 where: short stacking energy: -102.172 Base-Backbone interact. energy: 0.677 local terms energy: -106.642063 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 7.219 (S_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: 20 Temperature: 1.350000 Total energy: -392.827473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.827473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.028288 (E_RNA) where: Base-Base interactions energy: -284.849 where: short stacking energy: -103.448 Base-Backbone interact. energy: 2.467 local terms energy: -117.645411 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 7.201 (S_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: 21 Temperature: 0.900000 Total energy: -539.947394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.947394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.001567 (E_RNA) where: Base-Base interactions energy: -389.359 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.133 local terms energy: -153.218596 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -548.076553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.076553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.213505 (E_RNA) where: Base-Base interactions energy: -389.538 where: short stacking energy: -145.442 Base-Backbone interact. energy: -0.489 local terms energy: -158.186408 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -44.377 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: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -524.933624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.521292 (E_RNA) where: Base-Base interactions energy: -382.893 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.262 local terms energy: -142.366619 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -45.313 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: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -532.248799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.248799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.965395 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.986 local terms energy: -140.423557 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -39.887 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: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -485.317191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.317191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.886923 (E_RNA) where: Base-Base interactions energy: -358.211 where: short stacking energy: -131.147 Base-Backbone interact. energy: -0.989 local terms energy: -126.686458 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -33.588 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -477.948295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.948295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.968496 (E_RNA) where: Base-Base interactions energy: -355.354 where: short stacking energy: -136.361 Base-Backbone interact. energy: 0.423 local terms energy: -124.037273 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -442.780006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.780006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.134184 (E_RNA) where: Base-Base interactions energy: -321.381 where: short stacking energy: -116.232 Base-Backbone interact. energy: 0.734 local terms energy: -126.536776 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 4.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -458.183190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.183190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.739551 (E_RNA) where: Base-Base interactions energy: -334.939 where: short stacking energy: -125.049 Base-Backbone interact. energy: -0.147 local terms energy: -124.653514 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -30.867 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -408.605668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.605668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.227049 (E_RNA) where: Base-Base interactions energy: -293.585 where: short stacking energy: -113.716 Base-Backbone interact. energy: 2.254 local terms energy: -128.896057 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 11.621 (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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -386.835559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.835559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.391355 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -108.246 Base-Backbone interact. energy: 1.143 local terms energy: -113.796250 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -545.324529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.324529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.509393 (E_RNA) where: Base-Base interactions energy: -392.905 where: short stacking energy: -149.948 Base-Backbone interact. energy: -0.583 local terms energy: -152.021671 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -42.150 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: 22 Temperature: 0.950000 Total energy: -546.784992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.784992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.467036 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -145.352 Base-Backbone interact. energy: -0.294 local terms energy: -153.425685 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -44.378 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: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -535.507707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.507707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.696600 (E_RNA) where: Base-Base interactions energy: -384.699 where: short stacking energy: -146.475 Base-Backbone interact. energy: 0.368 local terms energy: -151.364825 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -41.159 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: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -515.856275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.856275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.102751 (E_RNA) where: Base-Base interactions energy: -371.815 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.002 local terms energy: -144.285805 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -41.579 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: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -500.061151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.061151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.899730 (E_RNA) where: Base-Base interactions energy: -369.083 where: short stacking energy: -144.255 Base-Backbone interact. energy: -1.187 local terms energy: -135.628919 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -483.694467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.694467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.058596 (E_RNA) where: Base-Base interactions energy: -359.792 where: short stacking energy: -135.613 Base-Backbone interact. energy: -0.292 local terms energy: -124.974751 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -459.715654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.715654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.033713 (E_RNA) where: Base-Base interactions energy: -333.335 where: short stacking energy: -120.479 Base-Backbone interact. energy: -0.244 local terms energy: -128.885932 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -450.922542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.922542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.762307 (E_RNA) where: Base-Base interactions energy: -327.112 where: short stacking energy: -118.071 Base-Backbone interact. energy: -0.153 local terms energy: -127.496782 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -444.239949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.239949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.267754 (E_RNA) where: Base-Base interactions energy: -314.768 where: short stacking energy: -124.246 Base-Backbone interact. energy: -0.946 local terms energy: -142.554058 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 14.028 (S_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: 22 Temperature: 1.350000 Total energy: -389.044684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.044684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.797017 (E_RNA) where: Base-Base interactions energy: -279.573 where: short stacking energy: -107.143 Base-Backbone interact. energy: -0.497 local terms energy: -116.726929 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 7.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -554.168599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.168599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.532828 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.002 local terms energy: -150.138999 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -32.170 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -46.013 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: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -543.637878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.637878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.807579 (E_RNA) where: Base-Base interactions energy: -395.056 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.219 local terms energy: -150.376884 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -545.621798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.621798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.112251 (E_RNA) where: Base-Base interactions energy: -392.394 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.395 local terms energy: -153.322989 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -42.807 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: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -517.463218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.463218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.936820 (E_RNA) where: Base-Base interactions energy: -372.315 where: short stacking energy: -133.724 Base-Backbone interact. energy: -0.987 local terms energy: -144.635339 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -40.151 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: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -491.245864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.245864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.140201 (E_RNA) where: Base-Base interactions energy: -354.759 where: short stacking energy: -135.438 Base-Backbone interact. energy: -0.022 local terms energy: -140.359970 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -473.089787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.089787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.549087 (E_RNA) where: Base-Base interactions energy: -344.704 where: short stacking energy: -126.758 Base-Backbone interact. energy: 0.675 local terms energy: -129.520400 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -33.054 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: 23 Temperature: 1.200000 Total energy: -484.668318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.668318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.930334 (E_RNA) where: Base-Base interactions energy: -352.172 where: short stacking energy: -127.722 Base-Backbone interact. energy: -0.109 local terms energy: -132.649025 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -33.229 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: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -442.773731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.773731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.621387 (E_RNA) where: Base-Base interactions energy: -319.212 where: short stacking energy: -110.456 Base-Backbone interact. energy: -0.045 local terms energy: -124.363637 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -29.091 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: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -422.434581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.434581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.204042 (E_RNA) where: Base-Base interactions energy: -320.857 where: short stacking energy: -122.357 Base-Backbone interact. energy: -0.799 local terms energy: -102.547630 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -28.235 Dist. restrs. and SS energy: 1.769 (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: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -435.511112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.511112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.359641 (E_RNA) where: Base-Base interactions energy: -312.282 where: short stacking energy: -117.707 Base-Backbone interact. energy: 1.596 local terms energy: -136.673514 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 11.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -553.001540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.001540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.180406 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -150.704 Base-Backbone interact. energy: -0.389 local terms energy: -152.620558 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -42.821 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: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -546.310728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.310728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.668487 (E_RNA) where: Base-Base interactions energy: -401.959 where: short stacking energy: -154.652 Base-Backbone interact. energy: -0.153 local terms energy: -145.568167 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -42.115 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -539.404397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.404397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.764641 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -145.827 Base-Backbone interact. energy: -0.904 local terms energy: -154.300022 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -45.207 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: 24 Temperature: 1.050000 Total energy: -522.771117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.771117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.847191 (E_RNA) where: Base-Base interactions energy: -380.156 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.024 local terms energy: -145.469031 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -491.893059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.893059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.444752 (E_RNA) where: Base-Base interactions energy: -356.843 where: short stacking energy: -129.646 Base-Backbone interact. energy: 3.974 local terms energy: -140.094622 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -477.299103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.299103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.524183 (E_RNA) where: Base-Base interactions energy: -333.519 where: short stacking energy: -132.871 Base-Backbone interact. energy: -2.010 local terms energy: -144.995172 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 3.225 (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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -462.585264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.585264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.422770 (E_RNA) where: Base-Base interactions energy: -347.455 where: short stacking energy: -125.327 Base-Backbone interact. energy: 0.788 local terms energy: -117.755973 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -435.036899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.036899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.894174 (E_RNA) where: Base-Base interactions energy: -318.783 where: short stacking energy: -116.551 Base-Backbone interact. energy: -1.099 local terms energy: -119.011915 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -31.206 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -427.267145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.267145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.382701 (E_RNA) where: Base-Base interactions energy: -302.593 where: short stacking energy: -121.529 Base-Backbone interact. energy: -0.442 local terms energy: -131.347325 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -406.543786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.543786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.639207 (E_RNA) where: Base-Base interactions energy: -304.133 where: short stacking energy: -112.505 Base-Backbone interact. energy: 1.139 local terms energy: -109.149398 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -557.507376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.507376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.998928 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.542 local terms energy: -152.794456 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -42.363 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: 25 Temperature: 0.950000 Total energy: -534.919279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.919279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.291978 (E_RNA) where: Base-Base interactions energy: -390.540 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.098 local terms energy: -144.653623 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -41.550 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: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -542.568634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.568634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.761967 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.496 local terms energy: -144.630542 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -44.121 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: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -546.383274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.383274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.868766 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -149.271 Base-Backbone interact. energy: -0.284 local terms energy: -153.896193 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -45.054 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: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -493.235677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.235677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.060910 (E_RNA) where: Base-Base interactions energy: -361.703 where: short stacking energy: -138.995 Base-Backbone interact. energy: 0.512 local terms energy: -134.870572 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -34.140 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -488.221894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.221894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.862992 (E_RNA) where: Base-Base interactions energy: -356.331 where: short stacking energy: -134.103 Base-Backbone interact. energy: -0.835 local terms energy: -131.696550 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -34.032 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: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -475.686144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.686144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.706711 (E_RNA) where: Base-Base interactions energy: -343.859 where: short stacking energy: -127.689 Base-Backbone interact. energy: -1.276 local terms energy: -132.572563 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -37.802 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -458.755626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.755626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.870658 (E_RNA) where: Base-Base interactions energy: -339.196 where: short stacking energy: -134.862 Base-Backbone interact. energy: 1.230 local terms energy: -127.905433 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 7.115 (S_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: 25 Temperature: 1.300000 Total energy: -412.787564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.787564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.822713 (E_RNA) where: Base-Base interactions energy: -307.813 where: short stacking energy: -114.405 Base-Backbone interact. energy: -0.243 local terms energy: -108.767485 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 4.035 (S_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: 25 Temperature: 1.350000 Total energy: -429.879385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.879385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.551279 (E_RNA) where: Base-Base interactions energy: -316.878 where: short stacking energy: -111.912 Base-Backbone interact. energy: 0.225 local terms energy: -115.898387 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -553.611952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.611952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.507797 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -160.060 Base-Backbone interact. energy: 0.831 local terms energy: -158.475651 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -557.367600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.653033 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -155.374 Base-Backbone interact. energy: 0.242 local terms energy: -157.257661 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -46.491 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: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -551.879306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.879306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.189178 (E_RNA) where: Base-Base interactions energy: -401.316 where: short stacking energy: -158.259 Base-Backbone interact. energy: -0.001 local terms energy: -150.967554 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -540.144182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.144182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.312375 (E_RNA) where: Base-Base interactions energy: -389.049 where: short stacking energy: -146.377 Base-Backbone interact. energy: -1.430 local terms energy: -149.833127 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -40.945 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: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -493.329136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.329136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.822583 (E_RNA) where: Base-Base interactions energy: -355.163 where: short stacking energy: -135.914 Base-Backbone interact. energy: -0.796 local terms energy: -138.863447 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -467.920580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.920580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.904607 (E_RNA) where: Base-Base interactions energy: -335.522 where: short stacking energy: -129.642 Base-Backbone interact. energy: -0.117 local terms energy: -137.265988 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -496.711192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.711192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.856947 (E_RNA) where: Base-Base interactions energy: -368.765 where: short stacking energy: -141.281 Base-Backbone interact. energy: -1.186 local terms energy: -126.906725 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -41.573 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: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -440.202745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.202745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.537030 (E_RNA) where: Base-Base interactions energy: -326.685 where: short stacking energy: -111.269 Base-Backbone interact. energy: 2.432 local terms energy: -122.284310 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 6.334 (S_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: 26 Temperature: 1.300000 Total energy: -416.798657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.798657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.543289 (E_RNA) where: Base-Base interactions energy: -299.623 where: short stacking energy: -105.113 Base-Backbone interact. energy: 0.288 local terms energy: -120.208412 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -423.046281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.046281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.919899 (E_RNA) where: Base-Base interactions energy: -310.226 where: short stacking energy: -110.226 Base-Backbone interact. energy: -1.242 local terms energy: -119.451345 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 7.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -542.091189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.091189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.158407 (E_RNA) where: Base-Base interactions energy: -388.739 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.050 local terms energy: -159.719198 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -560.026926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.026926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088314 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.017 local terms energy: -156.898155 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -45.452 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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -549.048736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.048736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.400281 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -149.917 Base-Backbone interact. energy: -0.265 local terms energy: -151.665237 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -42.739 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -499.212962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.212962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.977079 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -141.113 Base-Backbone interact. energy: 0.126 local terms energy: -139.642474 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -532.900865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.900865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.109364 (E_RNA) where: Base-Base interactions energy: -394.148 where: short stacking energy: -150.832 Base-Backbone interact. energy: -0.512 local terms energy: -138.449258 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -42.898 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: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -482.732840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.732840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.025379 (E_RNA) where: Base-Base interactions energy: -351.808 where: short stacking energy: -132.199 Base-Backbone interact. energy: 1.870 local terms energy: -134.087378 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -484.810478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.810478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.607464 (E_RNA) where: Base-Base interactions energy: -355.327 where: short stacking energy: -132.250 Base-Backbone interact. energy: -0.485 local terms energy: -132.794782 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -33.495 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -435.963456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.963456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.013582 (E_RNA) where: Base-Base interactions energy: -323.890 where: short stacking energy: -115.271 Base-Backbone interact. energy: -1.488 local terms energy: -115.046137 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -413.687848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.687848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.637906 (E_RNA) where: Base-Base interactions energy: -292.950 where: short stacking energy: -116.559 Base-Backbone interact. energy: -0.243 local terms energy: -128.444840 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 7.950 (S_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: 27 Temperature: 1.350000 Total energy: -396.432997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.432997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.627277 (E_RNA) where: Base-Base interactions energy: -289.758 where: short stacking energy: -111.202 Base-Backbone interact. energy: 2.536 local terms energy: -111.405031 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -563.142317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.142317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538423 (E_RNA) where: Base-Base interactions energy: -400.390 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.018 local terms energy: -163.130621 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -534.493030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.493030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.486100 (E_RNA) where: Base-Base interactions energy: -387.267 where: short stacking energy: -147.733 Base-Backbone interact. energy: -0.110 local terms energy: -148.109332 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -45.897 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -499.364763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.372105 (E_RNA) where: Base-Base interactions energy: -353.991 where: short stacking energy: -140.996 Base-Backbone interact. energy: -0.363 local terms energy: -147.018039 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -541.493252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.493252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.688904 (E_RNA) where: Base-Base interactions energy: -391.959 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.170 local terms energy: -149.559558 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -45.366 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: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -519.492563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.492563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.986695 (E_RNA) where: Base-Base interactions energy: -376.603 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.790 local terms energy: -142.593538 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -38.774 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -484.153026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.153026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.794048 (E_RNA) where: Base-Base interactions energy: -349.441 where: short stacking energy: -129.000 Base-Backbone interact. energy: 2.724 local terms energy: -138.077717 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -33.798 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: 7, replica: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -486.526310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.526310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.089488 (E_RNA) where: Base-Base interactions energy: -362.810 where: short stacking energy: -136.171 Base-Backbone interact. energy: -0.387 local terms energy: -123.893149 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -37.018 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: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -436.659051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.659051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.947756 (E_RNA) where: Base-Base interactions energy: -325.187 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.637 local terms energy: -115.124057 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 4.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -455.218934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.218934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.791672 (E_RNA) where: Base-Base interactions energy: -342.981 where: short stacking energy: -127.210 Base-Backbone interact. energy: -0.939 local terms energy: -111.871271 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -29.341 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -441.014280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.014280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.667808 (E_RNA) where: Base-Base interactions energy: -319.273 where: short stacking energy: -120.636 Base-Backbone interact. energy: 0.157 local terms energy: -128.551029 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 6.654 (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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -562.813587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.813587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.070156 (E_RNA) where: Base-Base interactions energy: -411.878 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.009 local terms energy: -151.183773 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.654 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -507.888860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.888860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.053162 (E_RNA) where: Base-Base interactions energy: -354.968 where: short stacking energy: -133.942 Base-Backbone interact. energy: 0.565 local terms energy: -154.650078 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -41.239 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: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -534.387497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.387497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.840918 (E_RNA) where: Base-Base interactions energy: -381.883 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.015 local terms energy: -153.901225 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -43.356 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -528.398689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.398689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487424 (E_RNA) where: Base-Base interactions energy: -391.084 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.201 local terms energy: -137.202078 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -43.092 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: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -525.191140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.191140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.342292 (E_RNA) where: Base-Base interactions energy: -384.427 where: short stacking energy: -143.372 Base-Backbone interact. energy: -1.357 local terms energy: -139.558268 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -42.361 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -507.498859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.498859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.021888 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -146.652 Base-Backbone interact. energy: -1.194 local terms energy: -131.565764 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.523 (S_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: 29 Temperature: 1.200000 Total energy: -478.150854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.150854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.834083 (E_RNA) where: Base-Base interactions energy: -355.375 where: short stacking energy: -126.017 Base-Backbone interact. energy: -0.683 local terms energy: -122.775876 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -31.424 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -471.823738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.823738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.347061 (E_RNA) where: Base-Base interactions energy: -344.219 where: short stacking energy: -123.745 Base-Backbone interact. energy: -0.623 local terms energy: -127.505018 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.523 (S_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: 29 Temperature: 1.300000 Total energy: -432.189857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.189857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.601766 (E_RNA) where: Base-Base interactions energy: -316.565 where: short stacking energy: -114.655 Base-Backbone interact. energy: -0.162 local terms energy: -123.431266 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 7.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -436.162286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.162286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.918646 (E_RNA) where: Base-Base interactions energy: -312.058 where: short stacking energy: -119.497 Base-Backbone interact. energy: 1.441 local terms energy: -130.302510 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -23.445 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 4.756 (S_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: 30 Temperature: 0.900000 Total energy: -517.194348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.194348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.796176 (E_RNA) where: Base-Base interactions energy: -375.655 where: short stacking energy: -146.041 Base-Backbone interact. energy: -1.019 local terms energy: -143.121869 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -567.686887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.970765 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.014 local terms energy: -152.290559 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -541.461189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.594388 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -149.134 Base-Backbone interact. energy: -0.667 local terms energy: -151.425301 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -44.298 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: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -548.550591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.550591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.692854 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.048 local terms energy: -131.401702 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -500.365684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.365684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.656372 (E_RNA) where: Base-Base interactions energy: -359.208 where: short stacking energy: -127.251 Base-Backbone interact. energy: -0.441 local terms energy: -141.007379 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -33.793 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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -518.114601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.114601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.560275 (E_RNA) where: Base-Base interactions energy: -381.468 where: short stacking energy: -143.379 Base-Backbone interact. energy: -0.883 local terms energy: -136.208634 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -40.221 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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -472.062171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.062171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.658310 (E_RNA) where: Base-Base interactions energy: -333.319 where: short stacking energy: -125.264 Base-Backbone interact. energy: 0.230 local terms energy: -140.568920 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 1.596 (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: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -456.406664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.406664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.296421 (E_RNA) where: Base-Base interactions energy: -340.744 where: short stacking energy: -126.143 Base-Backbone interact. energy: -0.305 local terms energy: -116.247482 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -31.521 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -437.239880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.239880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.458213 (E_RNA) where: Base-Base interactions energy: -307.159 where: short stacking energy: -120.258 Base-Backbone interact. energy: -0.133 local terms energy: -134.529463 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 4.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -422.304158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.304158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.005767 (E_RNA) where: Base-Base interactions energy: -313.699 where: short stacking energy: -107.042 Base-Backbone interact. energy: -0.910 local terms energy: -111.396569 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -529.385792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.385792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.018560 (E_RNA) where: Base-Base interactions energy: -373.014 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.076 local terms energy: -156.928333 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -38.764 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: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -554.182890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.182890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.321104 (E_RNA) where: Base-Base interactions energy: -391.083 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.161 local terms energy: -163.397378 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -553.077025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.077025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.145360 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.012 local terms energy: -146.194051 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -44.139 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: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -552.269997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.269997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.697382 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -156.108 Base-Backbone interact. energy: 0.683 local terms energy: -151.997897 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -516.031380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.031380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.099919 (E_RNA) where: Base-Base interactions energy: -380.559 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.294 local terms energy: -135.247361 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -34.506 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: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -529.745078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.745078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.257967 (E_RNA) where: Base-Base interactions energy: -376.208 where: short stacking energy: -141.060 Base-Backbone interact. energy: -0.052 local terms energy: -153.997870 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -41.562 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: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -490.217438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.217438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.563844 (E_RNA) where: Base-Base interactions energy: -353.247 where: short stacking energy: -131.837 Base-Backbone interact. energy: 0.407 local terms energy: -137.723627 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -37.926 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: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -439.428800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.428800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.913820 (E_RNA) where: Base-Base interactions energy: -336.244 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.457 local terms energy: -105.213043 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 2.485 (S_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: 31 Temperature: 1.300000 Total energy: -473.645669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.645669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.975005 (E_RNA) where: Base-Base interactions energy: -348.860 where: short stacking energy: -127.948 Base-Backbone interact. energy: 1.273 local terms energy: -128.388200 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -435.829022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.829022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.324660 (E_RNA) where: Base-Base interactions energy: -325.902 where: short stacking energy: -124.584 Base-Backbone interact. energy: -0.768 local terms energy: -113.654277 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -560.361681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.619424 (E_RNA) where: Base-Base interactions energy: -399.356 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.304 local terms energy: -160.959734 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -45.845 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: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -520.317930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.317930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.731019 (E_RNA) where: Base-Base interactions energy: -374.853 where: short stacking energy: -138.475 Base-Backbone interact. energy: 1.328 local terms energy: -147.205916 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -39.598 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -564.361835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.883953 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.003 local terms energy: -160.826834 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -550.693829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.693829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.984350 (E_RNA) where: Base-Base interactions energy: -401.641 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.006 local terms energy: -150.646553 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -528.419089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.419089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.933293 (E_RNA) where: Base-Base interactions energy: -384.909 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.916 local terms energy: -143.108809 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -38.760 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: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -514.147374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.147374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.273571 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.393 local terms energy: -117.811872 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -37.903 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: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -485.845396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.845396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.269887 (E_RNA) where: Base-Base interactions energy: -355.547 where: short stacking energy: -127.779 Base-Backbone interact. energy: 0.623 local terms energy: -131.345563 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -34.960 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: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -434.207063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.207063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.090657 (E_RNA) where: Base-Base interactions energy: -309.659 where: short stacking energy: -119.045 Base-Backbone interact. energy: -0.288 local terms energy: -128.144149 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -33.385 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -455.856558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.856558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.516354 (E_RNA) where: Base-Base interactions energy: -337.639 where: short stacking energy: -135.632 Base-Backbone interact. energy: -0.289 local terms energy: -118.588559 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -440.478823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.478823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.789472 (E_RNA) where: Base-Base interactions energy: -329.364 where: short stacking energy: -119.341 Base-Backbone interact. energy: 0.243 local terms energy: -113.667881 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -30.563 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: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -563.817197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.817197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139954 (E_RNA) where: Base-Base interactions energy: -405.608 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.074 local terms energy: -158.458157 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -45.683 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: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -562.100279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.100279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.482918 (E_RNA) where: Base-Base interactions energy: -403.812 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.030 local terms energy: -158.928134 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.383 (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: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -502.365245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.365245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.145367 (E_RNA) where: Base-Base interactions energy: -365.138 where: short stacking energy: -135.612 Base-Backbone interact. energy: -0.490 local terms energy: -137.517924 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -33.652 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: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -535.473883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.473883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212129 (E_RNA) where: Base-Base interactions energy: -387.809 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.192 local terms energy: -148.210915 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.738 (S_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: 33 Temperature: 1.100000 Total energy: -522.627433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.627433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.658910 (E_RNA) where: Base-Base interactions energy: -390.350 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.010 local terms energy: -132.393590 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -487.992041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.992041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.632330 (E_RNA) where: Base-Base interactions energy: -347.011 where: short stacking energy: -125.182 Base-Backbone interact. energy: -1.382 local terms energy: -140.239422 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.500 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: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -495.652496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.652496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.406248 (E_RNA) where: Base-Base interactions energy: -366.258 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.749 local terms energy: -129.399715 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -39.922 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -457.362789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.362789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.450915 (E_RNA) where: Base-Base interactions energy: -334.042 where: short stacking energy: -120.454 Base-Backbone interact. energy: 0.257 local terms energy: -124.665820 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -30.633 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -439.633189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.633189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.523479 (E_RNA) where: Base-Base interactions energy: -323.398 where: short stacking energy: -125.876 Base-Backbone interact. energy: -0.086 local terms energy: -122.039442 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 5.890 (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: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -435.347801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.347801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.185903 (E_RNA) where: Base-Base interactions energy: -316.910 where: short stacking energy: -113.772 Base-Backbone interact. energy: -0.080 local terms energy: -121.195356 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -28.412 Dist. restrs. and SS energy: 2.838 (S_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: 34 Temperature: 0.900000 Total energy: -563.433704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836889 (E_RNA) where: Base-Base interactions energy: -405.681 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.202 local terms energy: -157.954183 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -44.291 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: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -580.114225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.114225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142683 (E_RNA) where: Base-Base interactions energy: -413.861 where: short stacking energy: -163.587 Base-Backbone interact. energy: -0.248 local terms energy: -166.691034 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.028 (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: 34 Temperature: 1.000000 Total energy: -542.300076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.300076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730116 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.274 local terms energy: -143.594399 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -44.458 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: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -505.254581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.254581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.569688 (E_RNA) where: Base-Base interactions energy: -357.572 where: short stacking energy: -140.445 Base-Backbone interact. energy: -1.471 local terms energy: -146.526790 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -36.045 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -531.419408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.419408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.080267 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.100 local terms energy: -136.911055 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -482.411616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.411616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.934316 (E_RNA) where: Base-Base interactions energy: -346.565 where: short stacking energy: -127.302 Base-Backbone interact. energy: 0.809 local terms energy: -138.178890 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -504.597090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.597090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.452561 (E_RNA) where: Base-Base interactions energy: -375.415 where: short stacking energy: -142.602 Base-Backbone interact. energy: -0.555 local terms energy: -129.482461 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -36.933 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -458.034990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.034990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.925839 (E_RNA) where: Base-Base interactions energy: -342.688 where: short stacking energy: -124.444 Base-Backbone interact. energy: 0.182 local terms energy: -117.420003 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -446.775487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.775487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.349888 (E_RNA) where: Base-Base interactions energy: -329.962 where: short stacking energy: -119.953 Base-Backbone interact. energy: -0.352 local terms energy: -118.036826 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 1.574 (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: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -422.419056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.419056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.374583 (E_RNA) where: Base-Base interactions energy: -308.952 where: short stacking energy: -111.551 Base-Backbone interact. energy: -0.157 local terms energy: -119.266140 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 5.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -553.773603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.773603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.920022 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.233 local terms energy: -157.069393 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -44.378 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: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -545.312289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.312289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492381 (E_RNA) where: Base-Base interactions energy: -399.010 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.466 local terms energy: -146.015730 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -41.986 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: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -564.377247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.377247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.454910 (E_RNA) where: Base-Base interactions energy: -404.106 where: short stacking energy: -152.448 Base-Backbone interact. energy: -1.617 local terms energy: -158.731782 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -45.111 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: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -534.482379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.482379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.703402 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -147.586 Base-Backbone interact. energy: -0.048 local terms energy: -145.991983 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -46.706 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: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -487.440521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.440521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.930114 (E_RNA) where: Base-Base interactions energy: -349.462 where: short stacking energy: -128.682 Base-Backbone interact. energy: 1.401 local terms energy: -139.869390 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -33.427 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: 5 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -507.003199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.003199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.947051 (E_RNA) where: Base-Base interactions energy: -368.631 where: short stacking energy: -137.066 Base-Backbone interact. energy: -0.675 local terms energy: -138.640359 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -43.095 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -487.429600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.429600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.528916 (E_RNA) where: Base-Base interactions energy: -355.939 where: short stacking energy: -136.008 Base-Backbone interact. energy: 3.175 local terms energy: -134.765213 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -38.241 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: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -459.980243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.980243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.363068 (E_RNA) where: Base-Base interactions energy: -337.623 where: short stacking energy: -127.715 Base-Backbone interact. energy: -1.478 local terms energy: -124.261781 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -31.481 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: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -465.617644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.617644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.039714 (E_RNA) where: Base-Base interactions energy: -341.009 where: short stacking energy: -133.366 Base-Backbone interact. energy: 0.151 local terms energy: -127.182129 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -428.070177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.070177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.899887 (E_RNA) where: Base-Base interactions energy: -317.282 where: short stacking energy: -118.309 Base-Backbone interact. energy: 0.235 local terms energy: -114.852317 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -559.362700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.362700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525246 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.874 local terms energy: -157.867447 where: bonds (distance) C4'-P energy: -32.041 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -46.398 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: 36 Temperature: 0.950000 Total energy: -552.027424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.027424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.477354 (E_RNA) where: Base-Base interactions energy: -398.241 where: short stacking energy: -156.702 Base-Backbone interact. energy: -0.314 local terms energy: -153.922877 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -44.323 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: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -557.030089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205190 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.042 local terms energy: -154.238846 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.586 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: 4, replica: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -553.386568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.386568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442086 (E_RNA) where: Base-Base interactions energy: -397.978 where: short stacking energy: -154.320 Base-Backbone interact. energy: -0.106 local terms energy: -155.358527 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.461 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: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -510.516915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.516915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.027269 (E_RNA) where: Base-Base interactions energy: -375.954 where: short stacking energy: -139.969 Base-Backbone interact. energy: -0.404 local terms energy: -134.669352 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -38.066 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -479.276387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.276387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.633064 (E_RNA) where: Base-Base interactions energy: -342.104 where: short stacking energy: -126.805 Base-Backbone interact. energy: -0.756 local terms energy: -138.773484 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -488.532395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.532395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.894735 (E_RNA) where: Base-Base interactions energy: -351.337 where: short stacking energy: -139.139 Base-Backbone interact. energy: -0.922 local terms energy: -139.635473 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 3.362 (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: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -464.169962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.169962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.165837 (E_RNA) where: Base-Base interactions energy: -345.006 where: short stacking energy: -136.586 Base-Backbone interact. energy: 0.244 local terms energy: -123.403157 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 3.996 (S_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: 36 Temperature: 1.300000 Total energy: -465.679705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.679705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.480854 (E_RNA) where: Base-Base interactions energy: -343.450 where: short stacking energy: -127.866 Base-Backbone interact. energy: -1.078 local terms energy: -121.952624 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -431.415616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.415616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.086997 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.111 local terms energy: -115.526238 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -559.722053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.722053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019000 (E_RNA) where: Base-Base interactions energy: -407.236 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.246 local terms energy: -152.537380 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -44.278 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: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -561.185520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.185520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.320794 (E_RNA) where: Base-Base interactions energy: -413.935 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.070 local terms energy: -148.191891 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -547.548708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.548708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.831405 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -155.580 Base-Backbone interact. energy: -0.626 local terms energy: -152.493011 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -537.934517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.934517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.326681 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -147.427 Base-Backbone interact. energy: -1.232 local terms energy: -149.559624 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -42.475 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -544.276291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.276291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.504742 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.103 local terms energy: -145.973492 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -490.942211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.942211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.594920 (E_RNA) where: Base-Base interactions energy: -358.774 where: short stacking energy: -128.651 Base-Backbone interact. energy: 1.996 local terms energy: -134.817355 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -28.620 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: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -468.832125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.832125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.642134 (E_RNA) where: Base-Base interactions energy: -334.131 where: short stacking energy: -126.599 Base-Backbone interact. energy: 0.028 local terms energy: -136.539697 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -32.371 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -475.813863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.813863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.293491 (E_RNA) where: Base-Base interactions energy: -341.809 where: short stacking energy: -119.770 Base-Backbone interact. energy: 1.367 local terms energy: -135.851409 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -32.867 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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -447.558857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.558857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.120685 (E_RNA) where: Base-Base interactions energy: -322.331 where: short stacking energy: -123.782 Base-Backbone interact. energy: -0.129 local terms energy: -128.660951 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 3.562 (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: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -435.535884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.535884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.767292 (E_RNA) where: Base-Base interactions energy: -322.204 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.646 local terms energy: -115.916893 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -569.943282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.943282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.057172 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -161.494 Base-Backbone interact. energy: -0.054 local terms energy: -157.771379 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -553.158582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.158582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.404148 (E_RNA) where: Base-Base interactions energy: -397.261 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.353 local terms energy: -155.790872 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -43.224 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: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -550.382554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.382554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.519342 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.200 local terms energy: -140.581797 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -45.185 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: 38 Temperature: 1.050000 Total energy: -539.432789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.432789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.747597 (E_RNA) where: Base-Base interactions energy: -382.825 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.989 local terms energy: -155.934443 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -45.581 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: 38 Temperature: 1.100000 Total energy: -547.563667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.563667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.623337 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.141 local terms energy: -150.649215 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -48.341 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: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -498.752849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.752849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.990905 (E_RNA) where: Base-Base interactions energy: -362.105 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.858 local terms energy: -136.028355 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -34.169 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: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -481.303157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.303157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.575332 (E_RNA) where: Base-Base interactions energy: -337.891 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.747 local terms energy: -144.937740 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 2.272 (S_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: 38 Temperature: 1.250000 Total energy: -455.763448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.763448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.298554 (E_RNA) where: Base-Base interactions energy: -338.334 where: short stacking energy: -126.387 Base-Backbone interact. energy: -0.355 local terms energy: -118.609580 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 1.535 (S_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: 38 Temperature: 1.300000 Total energy: -469.369542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.369542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.889127 (E_RNA) where: Base-Base interactions energy: -338.245 where: short stacking energy: -120.168 Base-Backbone interact. energy: -0.034 local terms energy: -133.609607 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -444.056621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.056621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.739234 (E_RNA) where: Base-Base interactions energy: -319.542 where: short stacking energy: -117.524 Base-Backbone interact. energy: -0.677 local terms energy: -125.519460 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -563.459226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.459226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.663871 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.026 local terms energy: -155.497140 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.796 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: 39 Temperature: 0.950000 Total energy: -550.353847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.353847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.103709 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.521 local terms energy: -155.507283 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -544.446145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.446145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.606068 (E_RNA) where: Base-Base interactions energy: -408.028 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.502 local terms energy: -136.075728 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -43.214 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -560.827002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.827002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.070438 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -162.749 Base-Backbone interact. energy: -0.003 local terms energy: -157.773971 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -48.515 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -526.995884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.995884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.189385 (E_RNA) where: Base-Base interactions energy: -402.293 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.861 local terms energy: -124.035875 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -40.504 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -486.848919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.848919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.090256 (E_RNA) where: Base-Base interactions energy: -354.525 where: short stacking energy: -128.888 Base-Backbone interact. energy: 1.414 local terms energy: -133.979006 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -34.328 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -471.812993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.812993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.660645 (E_RNA) where: Base-Base interactions energy: -342.953 where: short stacking energy: -127.451 Base-Backbone interact. energy: -0.174 local terms energy: -129.533721 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -30.636 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: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -468.095572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.095572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.797595 (E_RNA) where: Base-Base interactions energy: -340.670 where: short stacking energy: -126.012 Base-Backbone interact. energy: -0.119 local terms energy: -129.008995 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 1.702 (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: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -448.646339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.646339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.402201 (E_RNA) where: Base-Base interactions energy: -324.735 where: short stacking energy: -117.099 Base-Backbone interact. energy: 0.867 local terms energy: -125.533962 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -27.646 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -450.411433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.411433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.278929 (E_RNA) where: Base-Base interactions energy: -318.542 where: short stacking energy: -118.996 Base-Backbone interact. energy: -0.469 local terms energy: -133.267739 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 1.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -560.103436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.103436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626562 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.245 local terms energy: -159.119316 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -564.126956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.126956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.279403 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -161.423 Base-Backbone interact. energy: -0.010 local terms energy: -159.732795 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -554.389489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.389489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.701651 (E_RNA) where: Base-Base interactions energy: -401.572 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.163 local terms energy: -152.967421 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -44.859 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: 40 Temperature: 1.050000 Total energy: -551.347672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.347672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.466742 (E_RNA) where: Base-Base interactions energy: -408.120 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.600 local terms energy: -142.746280 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -44.615 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -532.214730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.214730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.550734 (E_RNA) where: Base-Base interactions energy: -386.211 where: short stacking energy: -152.638 Base-Backbone interact. energy: 0.283 local terms energy: -146.621848 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -41.499 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -487.851269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.851269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.659270 (E_RNA) where: Base-Base interactions energy: -349.474 where: short stacking energy: -126.323 Base-Backbone interact. energy: -0.698 local terms energy: -138.487363 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -31.896 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: 7, replica: 10 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -478.477108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.477108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.004775 (E_RNA) where: Base-Base interactions energy: -348.607 where: short stacking energy: -126.827 Base-Backbone interact. energy: -0.001 local terms energy: -130.396324 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -34.320 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -469.045264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.045264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.814215 (E_RNA) where: Base-Base interactions energy: -361.233 where: short stacking energy: -141.457 Base-Backbone interact. energy: -0.897 local terms energy: -107.684311 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -37.190 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: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -465.545623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.545623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.791353 (E_RNA) where: Base-Base interactions energy: -350.730 where: short stacking energy: -130.123 Base-Backbone interact. energy: 0.925 local terms energy: -117.986539 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -424.236938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.236938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.809727 (E_RNA) where: Base-Base interactions energy: -315.972 where: short stacking energy: -118.559 Base-Backbone interact. energy: -0.172 local terms energy: -110.666102 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -31.379 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. 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: -547.869088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.869088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.056813 (E_RNA) where: Base-Base interactions energy: -399.147 where: short stacking energy: -156.303 Base-Backbone interact. energy: -0.722 local terms energy: -148.188541 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -42.246 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: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -569.718683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.718683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.112226 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.005 local terms energy: -164.234109 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -52.427 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -547.837600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.837600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.079316 (E_RNA) where: Base-Base interactions energy: -400.201 where: short stacking energy: -156.396 Base-Backbone interact. energy: 0.374 local terms energy: -149.457532 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -546.914200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.914200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.349801 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.016 local terms energy: -146.245477 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -45.471 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: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -524.550703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.550703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.703089 (E_RNA) where: Base-Base interactions energy: -388.679 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.294 local terms energy: -136.128936 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.152 (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: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -476.962455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.962455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.313858 (E_RNA) where: Base-Base interactions energy: -349.777 where: short stacking energy: -132.455 Base-Backbone interact. energy: -1.055 local terms energy: -128.481833 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -36.041 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -478.456963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.456963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.143591 (E_RNA) where: Base-Base interactions energy: -352.566 where: short stacking energy: -129.280 Base-Backbone interact. energy: -1.965 local terms energy: -124.613109 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -36.655 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: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -448.342513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.342513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.687175 (E_RNA) where: Base-Base interactions energy: -323.639 where: short stacking energy: -123.411 Base-Backbone interact. energy: -1.295 local terms energy: -128.753114 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -28.469 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: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -471.088551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.088551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.158519 (E_RNA) where: Base-Base interactions energy: -346.773 where: short stacking energy: -128.356 Base-Backbone interact. energy: 1.021 local terms energy: -126.406970 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -35.019 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: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -434.495523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.495523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.171257 (E_RNA) where: Base-Base interactions energy: -325.272 where: short stacking energy: -122.292 Base-Backbone interact. energy: -0.490 local terms energy: -112.485264 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -581.667779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.667779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.942735 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.016 local terms energy: -163.557734 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.850 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: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -553.105189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.105189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215697 (E_RNA) where: Base-Base interactions energy: -392.933 where: short stacking energy: -147.381 Base-Backbone interact. energy: -0.253 local terms energy: -160.441920 where: bonds (distance) C4'-P energy: -33.230 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -42.990 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -560.570574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.570574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.617926 (E_RNA) where: Base-Base interactions energy: -407.409 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.167 local terms energy: -153.041831 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -49.116 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -556.057687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.057687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.126174 (E_RNA) where: Base-Base interactions energy: -407.900 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.005 local terms energy: -149.406185 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -527.358316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.358316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.631281 (E_RNA) where: Base-Base interactions energy: -385.763 where: short stacking energy: -148.203 Base-Backbone interact. energy: -0.316 local terms energy: -141.552007 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -45.901 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: 6, replica: 10 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -475.124030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.124030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.538634 (E_RNA) where: Base-Base interactions energy: -351.321 where: short stacking energy: -132.732 Base-Backbone interact. energy: -1.152 local terms energy: -124.066342 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 1.415 (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: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -498.921460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.921460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.702594 (E_RNA) where: Base-Base interactions energy: -361.671 where: short stacking energy: -138.850 Base-Backbone interact. energy: -0.741 local terms energy: -138.290035 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -464.903404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.903404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.842367 (E_RNA) where: Base-Base interactions energy: -340.623 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.212 local terms energy: -125.007374 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -31.481 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -461.166669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.166669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.880170 (E_RNA) where: Base-Base interactions energy: -346.702 where: short stacking energy: -131.322 Base-Backbone interact. energy: -0.950 local terms energy: -116.228585 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -459.782276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.782276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.696725 (E_RNA) where: Base-Base interactions energy: -340.384 where: short stacking energy: -120.640 Base-Backbone interact. energy: 1.346 local terms energy: -121.658873 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.914 (S_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: 43 Temperature: 0.900000 Total energy: -575.963011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.963011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.099520 (E_RNA) where: Base-Base interactions energy: -417.674 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.001 local terms energy: -158.424412 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -32.627 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -46.843 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: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -557.353376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.353376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.500116 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -163.200 Base-Backbone interact. energy: 0.295 local terms energy: -151.781904 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -45.679 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: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -554.153448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.153448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.486078 (E_RNA) where: Base-Base interactions energy: -401.344 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.242 local terms energy: -152.899334 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -44.932 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -533.829194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.829194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.126400 (E_RNA) where: Base-Base interactions energy: -400.223 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.344 local terms energy: -133.559868 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -43.356 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: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -543.871722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.871722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.139918 (E_RNA) where: Base-Base interactions energy: -399.219 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.010 local terms energy: -144.911007 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -47.666 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -507.325815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.325815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.715653 (E_RNA) where: Base-Base interactions energy: -362.910 where: short stacking energy: -138.843 Base-Backbone interact. energy: -1.972 local terms energy: -142.833544 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -37.589 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: 7, replica: 10 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -460.606489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.606489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.103174 (E_RNA) where: Base-Base interactions energy: -342.195 where: short stacking energy: -129.389 Base-Backbone interact. energy: -0.267 local terms energy: -119.640689 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 1.497 (S_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: 43 Temperature: 1.250000 Total energy: -451.141010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.141010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.764409 (E_RNA) where: Base-Base interactions energy: -335.564 where: short stacking energy: -127.774 Base-Backbone interact. energy: 2.590 local terms energy: -121.832665 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -430.604994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.604994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.390370 (E_RNA) where: Base-Base interactions energy: -318.555 where: short stacking energy: -114.309 Base-Backbone interact. energy: 0.315 local terms energy: -115.150768 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -6.873 tors. eta vs tors. theta energy: -32.025 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -477.281395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.281395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.667879 (E_RNA) where: Base-Base interactions energy: -357.135 where: short stacking energy: -129.147 Base-Backbone interact. energy: 0.001 local terms energy: -121.526579 where: bonds (distance) C4'-P energy: -7.982 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -565.835998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.835998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.064007 (E_RNA) where: Base-Base interactions energy: -412.378 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.002 local terms energy: -153.684502 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -50.067 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -570.173834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.173834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.451437 (E_RNA) where: Base-Base interactions energy: -409.238 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.001 local terms energy: -161.212759 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -46.734 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: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -543.593990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.593990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.745348 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.248 local terms energy: -142.481957 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -43.442 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -547.840820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.840820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.941540 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.313 local terms energy: -148.757154 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -44.667 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: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -536.695328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.695328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.984501 (E_RNA) where: Base-Base interactions energy: -387.042 where: short stacking energy: -143.891 Base-Backbone interact. energy: -1.046 local terms energy: -148.896842 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.144 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: 44 Temperature: 1.150000 Total energy: -489.053302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.053302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.863629 (E_RNA) where: Base-Base interactions energy: -364.877 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.543 local terms energy: -124.442931 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -33.452 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: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -464.837867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.837867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.852066 (E_RNA) where: Base-Base interactions energy: -348.232 where: short stacking energy: -128.231 Base-Backbone interact. energy: 0.178 local terms energy: -119.798351 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 3.014 (S_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: 44 Temperature: 1.250000 Total energy: -439.146780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.146780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.873678 (E_RNA) where: Base-Base interactions energy: -315.440 where: short stacking energy: -109.608 Base-Backbone interact. energy: 0.170 local terms energy: -124.603771 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -31.467 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -504.576886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.576886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.897167 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.321 local terms energy: -131.072782 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -40.326 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -432.324762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.324762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.766858 (E_RNA) where: Base-Base interactions energy: -313.099 where: short stacking energy: -119.514 Base-Backbone interact. energy: 1.084 local terms energy: -125.881795 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -580.181567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.181567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216387 (E_RNA) where: Base-Base interactions energy: -414.431 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.664 local terms energy: -165.121160 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -557.190170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.190170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.643658 (E_RNA) where: Base-Base interactions energy: -396.138 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.259 local terms energy: -161.247030 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -44.239 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: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -562.945203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.945203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014209 (E_RNA) where: Base-Base interactions energy: -411.462 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.005 local terms energy: -151.546902 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -46.873 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -543.907392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.907392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.244447 (E_RNA) where: Base-Base interactions energy: -399.116 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.362 local terms energy: -144.765762 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -42.460 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -544.023201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.023201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.853277 (E_RNA) where: Base-Base interactions energy: -396.619 where: short stacking energy: -153.419 Base-Backbone interact. energy: -0.042 local terms energy: -148.192152 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -45.438 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -509.202926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.202926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.591612 (E_RNA) where: Base-Base interactions energy: -369.663 where: short stacking energy: -143.123 Base-Backbone interact. energy: 2.327 local terms energy: -142.255574 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -40.716 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: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -472.603841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.603841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.453301 (E_RNA) where: Base-Base interactions energy: -359.076 where: short stacking energy: -132.929 Base-Backbone interact. energy: 0.368 local terms energy: -114.746126 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.849 (S_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: 45 Temperature: 1.250000 Total energy: -491.439967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.439967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.264269 (E_RNA) where: Base-Base interactions energy: -371.952 where: short stacking energy: -142.285 Base-Backbone interact. energy: -0.594 local terms energy: -119.719086 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -36.431 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: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -440.965293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.965293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.614915 (E_RNA) where: Base-Base interactions energy: -324.012 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.258 local terms energy: -120.344249 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -444.985002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.985002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.274429 (E_RNA) where: Base-Base interactions energy: -321.865 where: short stacking energy: -125.717 Base-Backbone interact. energy: -0.428 local terms energy: -124.981440 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 2.289 (S_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: 46 Temperature: 0.900000 Total energy: -580.754683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.754683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.323169 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -170.848 Base-Backbone interact. energy: -0.004 local terms energy: -165.434490 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -558.861454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.861454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.282780 (E_RNA) where: Base-Base interactions energy: -402.575 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.286 local terms energy: -156.421867 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -45.882 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -542.523761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.523761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.597661 (E_RNA) where: Base-Base interactions energy: -396.294 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.484 local terms energy: -145.820314 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -41.477 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: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -567.990048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.990048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258350 (E_RNA) where: Base-Base interactions energy: -407.939 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.000 local terms energy: -160.318930 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -49.098 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: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -540.956927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.956927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.229748 (E_RNA) where: Base-Base interactions energy: -400.073 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.007 local terms energy: -141.149541 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -44.060 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -493.524414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.524414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.053604 (E_RNA) where: Base-Base interactions energy: -370.222 where: short stacking energy: -136.390 Base-Backbone interact. energy: 1.005 local terms energy: -124.836006 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -35.612 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: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -504.151084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.151084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.950512 (E_RNA) where: Base-Base interactions energy: -369.827 where: short stacking energy: -146.026 Base-Backbone interact. energy: 0.545 local terms energy: -135.669250 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.799 (S_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: 46 Temperature: 1.250000 Total energy: -457.357186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.357186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.586058 (E_RNA) where: Base-Base interactions energy: -342.646 where: short stacking energy: -134.292 Base-Backbone interact. energy: -0.496 local terms energy: -116.930452 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -448.541114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.541114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.785353 (E_RNA) where: Base-Base interactions energy: -335.944 where: short stacking energy: -120.727 Base-Backbone interact. energy: -0.588 local terms energy: -114.252429 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -32.010 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: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -433.164103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.164103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.127454 (E_RNA) where: Base-Base interactions energy: -315.890 where: short stacking energy: -108.860 Base-Backbone interact. energy: -0.165 local terms energy: -120.072727 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 2.963 (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: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -574.527539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.527539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.775208 (E_RNA) where: Base-Base interactions energy: -407.916 where: short stacking energy: -158.656 Base-Backbone interact. energy: 0.819 local terms energy: -167.678002 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -49.836 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: 47 Temperature: 0.950000 Total energy: -549.678411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.678411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.826177 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -149.588 Base-Backbone interact. energy: -0.464 local terms energy: -155.427872 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -43.008 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: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -547.036471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.036471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.404691 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.249 local terms energy: -155.015262 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -43.832 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: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -544.382194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.382194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.827676 (E_RNA) where: Base-Base interactions energy: -398.538 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.036 local terms energy: -146.753560 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -45.197 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -561.092417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.092417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.535391 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.001 local terms energy: -156.563564 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -45.757 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: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -496.782007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.782007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.996691 (E_RNA) where: Base-Base interactions energy: -363.932 where: short stacking energy: -133.106 Base-Backbone interact. energy: 0.694 local terms energy: -134.759307 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -38.388 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -511.456260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.456260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.914512 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.691 local terms energy: -143.059188 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 1.458 (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: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -444.893446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.893446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.097727 (E_RNA) where: Base-Base interactions energy: -338.466 where: short stacking energy: -127.207 Base-Backbone interact. energy: 2.293 local terms energy: -114.924945 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -443.549748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.549748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.249193 (E_RNA) where: Base-Base interactions energy: -323.716 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.468 local terms energy: -121.064963 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 1.699 (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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -436.675074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.675074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.715844 (E_RNA) where: Base-Base interactions energy: -313.744 where: short stacking energy: -114.001 Base-Backbone interact. energy: 2.325 local terms energy: -128.296669 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -578.387003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.387003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.506273 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -162.620 Base-Backbone interact. energy: -0.162 local terms energy: -162.982187 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -47.493 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: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -550.416172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.416172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.891330 (E_RNA) where: Base-Base interactions energy: -396.941 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.276 local terms energy: -153.674483 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -42.699 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: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -549.921387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.921387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.112817 (E_RNA) where: Base-Base interactions energy: -389.046 where: short stacking energy: -143.004 Base-Backbone interact. energy: -0.308 local terms energy: -160.758916 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -45.886 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: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -551.673761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.673761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.927813 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -155.661 Base-Backbone interact. energy: -0.035 local terms energy: -152.286336 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -545.992371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.992371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.266168 (E_RNA) where: Base-Base interactions energy: -391.526 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.003 local terms energy: -154.737645 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -48.407 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: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -507.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.085289 (E_RNA) where: Base-Base interactions energy: -370.290 where: short stacking energy: -140.727 Base-Backbone interact. energy: -2.442 local terms energy: -135.636853 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -465.180207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.180207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.294815 (E_RNA) where: Base-Base interactions energy: -337.143 where: short stacking energy: -124.871 Base-Backbone interact. energy: -1.272 local terms energy: -127.879483 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -464.130356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.130356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.604961 (E_RNA) where: Base-Base interactions energy: -346.997 where: short stacking energy: -123.395 Base-Backbone interact. energy: -0.899 local terms energy: -116.709087 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -29.517 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: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -458.808564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.808564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.019222 (E_RNA) where: Base-Base interactions energy: -332.129 where: short stacking energy: -125.542 Base-Backbone interact. energy: 2.615 local terms energy: -130.615026 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -35.587 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -429.951213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.951213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.819575 (E_RNA) where: Base-Base interactions energy: -326.138 where: short stacking energy: -128.174 Base-Backbone interact. energy: 1.041 local terms energy: -107.722253 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -578.162358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.162358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.365067 (E_RNA) where: Base-Base interactions energy: -421.549 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.743 local terms energy: -156.073110 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -49.204 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: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -546.282676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.282676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.558083 (E_RNA) where: Base-Base interactions energy: -391.260 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.848 local terms energy: -154.450170 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -44.065 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: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -537.935497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.935497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127783 (E_RNA) where: Base-Base interactions energy: -386.000 where: short stacking energy: -143.606 Base-Backbone interact. energy: -0.655 local terms energy: -152.423578 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -554.140900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.140900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.449896 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.015 local terms energy: -152.596705 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -44.424 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -541.967102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.967102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.057217 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -154.323 Base-Backbone interact. energy: -0.047 local terms energy: -146.533912 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -513.196194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.196194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.402220 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -139.511 Base-Backbone interact. energy: -0.297 local terms energy: -136.300537 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -38.803 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: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -479.903842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.903842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.434205 (E_RNA) where: Base-Base interactions energy: -353.861 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.829 local terms energy: -127.744667 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 2.530 (S_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: 49 Temperature: 1.250000 Total energy: -466.658682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.658682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.624565 (E_RNA) where: Base-Base interactions energy: -343.731 where: short stacking energy: -135.441 Base-Backbone interact. energy: -1.282 local terms energy: -123.611649 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -35.437 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: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -472.752341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.752341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.412976 (E_RNA) where: Base-Base interactions energy: -340.608 where: short stacking energy: -128.173 Base-Backbone interact. energy: -0.385 local terms energy: -132.420782 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -37.395 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: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -431.371843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.371843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.062836 (E_RNA) where: Base-Base interactions energy: -330.742 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.768 local terms energy: -102.553119 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -30.704 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -580.232233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.232233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.819533 (E_RNA) where: Base-Base interactions energy: -412.052 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.194 local terms energy: -168.573444 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -49.123 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: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -542.648947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.648947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784524 (E_RNA) where: Base-Base interactions energy: -390.056 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.642 local terms energy: -152.086992 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -42.702 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: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -566.719459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.952041 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -160.252 Base-Backbone interact. energy: -0.247 local terms energy: -163.848241 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -49.197 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: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -538.663989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.663989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.039350 (E_RNA) where: Base-Base interactions energy: -392.593 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.581 local terms energy: -146.034334 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -527.804960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.804960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.447580 (E_RNA) where: Base-Base interactions energy: -380.203 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.001 local terms energy: -148.919873 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -508.545137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.545137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.966196 (E_RNA) where: Base-Base interactions energy: -375.406 where: short stacking energy: -141.264 Base-Backbone interact. energy: -1.641 local terms energy: -131.980276 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -480.146941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.146941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.058275 (E_RNA) where: Base-Base interactions energy: -351.401 where: short stacking energy: -126.917 Base-Backbone interact. energy: -1.343 local terms energy: -128.314397 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -465.015572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.015572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.434212 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -127.001 Base-Backbone interact. energy: 2.045 local terms energy: -138.142879 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -36.407 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -462.329000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.329000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.960794 (E_RNA) where: Base-Base interactions energy: -337.912 where: short stacking energy: -121.306 Base-Backbone interact. energy: 0.702 local terms energy: -125.750613 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -21.699 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -33.029 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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -428.183115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.183115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.125529 (E_RNA) where: Base-Base interactions energy: -325.221 where: short stacking energy: -115.125 Base-Backbone interact. energy: 2.422 local terms energy: -107.327165 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 1.942 (S_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: -578.119310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.119310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331930 (E_RNA) where: Base-Base interactions energy: -413.589 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.332 local terms energy: -164.410515 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -50.239 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: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -578.227561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.433235 (E_RNA) where: Base-Base interactions energy: -418.065 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.173 local terms energy: -160.194785 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -47.617 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -546.848082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.848082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.307052 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.419 local terms energy: -151.855135 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.237 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: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -543.279121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.279121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.665760 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -159.714 Base-Backbone interact. energy: -0.578 local terms energy: -150.853188 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -521.370774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.370774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.510801 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -140.093 Base-Backbone interact. energy: 0.401 local terms energy: -145.822217 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -40.692 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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -498.923039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.923039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.479470 (E_RNA) where: Base-Base interactions energy: -367.355 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.347 local terms energy: -131.776792 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -41.059 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: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -496.269185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.269185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.451482 (E_RNA) where: Base-Base interactions energy: -368.349 where: short stacking energy: -132.425 Base-Backbone interact. energy: 3.528 local terms energy: -132.630554 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -488.885484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.885484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.229289 (E_RNA) where: Base-Base interactions energy: -358.705 where: short stacking energy: -134.927 Base-Backbone interact. energy: -0.563 local terms energy: -129.961894 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -39.296 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -442.589725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.589725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.728807 (E_RNA) where: Base-Base interactions energy: -337.265 where: short stacking energy: -116.640 Base-Backbone interact. energy: 5.955 local terms energy: -112.418770 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -28.979 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -433.902434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.902434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.452112 (E_RNA) where: Base-Base interactions energy: -311.054 where: short stacking energy: -111.197 Base-Backbone interact. energy: 0.611 local terms energy: -125.009415 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -34.552 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: 52 Temperature: 0.900000 Total energy: -582.389632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.389632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.551138 (E_RNA) where: Base-Base interactions energy: -419.824 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.239 local terms energy: -162.488173 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -47.471 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -567.723199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.812300 (E_RNA) where: Base-Base interactions energy: -401.699 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.007 local terms energy: -166.106543 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.523 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -546.670403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.670403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.894889 (E_RNA) where: Base-Base interactions energy: -394.849 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.493 local terms energy: -151.552860 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -41.856 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -544.512588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.512588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.968331 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.289 local terms energy: -150.628697 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -48.628 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -524.435714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.435714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.553909 (E_RNA) where: Base-Base interactions energy: -384.414 where: short stacking energy: -139.234 Base-Backbone interact. energy: -0.721 local terms energy: -139.418827 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -44.671 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -488.429374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.429374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.890921 (E_RNA) where: Base-Base interactions energy: -359.521 where: short stacking energy: -132.128 Base-Backbone interact. energy: -1.730 local terms energy: -129.640624 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -493.339408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.339408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.030749 (E_RNA) where: Base-Base interactions energy: -360.282 where: short stacking energy: -130.195 Base-Backbone interact. energy: -0.333 local terms energy: -133.978077 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -480.270305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.270305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.351565 (E_RNA) where: Base-Base interactions energy: -357.174 where: short stacking energy: -134.437 Base-Backbone interact. energy: 0.975 local terms energy: -126.993353 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -458.586127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.586127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.598758 (E_RNA) where: Base-Base interactions energy: -334.851 where: short stacking energy: -127.671 Base-Backbone interact. energy: 1.971 local terms energy: -127.718092 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 2.013 (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: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -415.065411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.065411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.316852 (E_RNA) where: Base-Base interactions energy: -307.348 where: short stacking energy: -113.552 Base-Backbone interact. energy: 0.233 local terms energy: -116.157492 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -586.474135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.474135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.730540 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -167.194 Base-Backbone interact. energy: -0.006 local terms energy: -171.052312 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -50.203 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: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -553.588597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.588597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.647093 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.518 local terms energy: -159.961849 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -42.262 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -560.089468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.089468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.571543 (E_RNA) where: Base-Base interactions energy: -403.578 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.214 local terms energy: -156.779701 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -47.028 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: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -529.761376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.761376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.973360 (E_RNA) where: Base-Base interactions energy: -381.166 where: short stacking energy: -139.964 Base-Backbone interact. energy: -0.229 local terms energy: -148.578497 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -43.631 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: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -533.381516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.381516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.452653 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.017 local terms energy: -142.395272 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.071 (S_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: 53 Temperature: 1.150000 Total energy: -502.898059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.898059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.240963 (E_RNA) where: Base-Base interactions energy: -363.075 where: short stacking energy: -136.775 Base-Backbone interact. energy: -1.179 local terms energy: -138.986897 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -36.804 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: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -494.569019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.569019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.188370 (E_RNA) where: Base-Base interactions energy: -363.117 where: short stacking energy: -136.398 Base-Backbone interact. energy: 2.314 local terms energy: -134.385570 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -40.309 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: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -486.131196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.131196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.656535 (E_RNA) where: Base-Base interactions energy: -355.899 where: short stacking energy: -132.425 Base-Backbone interact. energy: 0.378 local terms energy: -131.135168 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -36.997 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -442.131106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.131106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.183338 (E_RNA) where: Base-Base interactions energy: -324.613 where: short stacking energy: -112.267 Base-Backbone interact. energy: 1.834 local terms energy: -120.404530 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -437.393611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.393611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.850811 (E_RNA) where: Base-Base interactions energy: -319.486 where: short stacking energy: -115.596 Base-Backbone interact. energy: -1.148 local terms energy: -121.336981 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -558.092399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.092399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.389277 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -155.144 Base-Backbone interact. energy: -0.217 local terms energy: -155.294508 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -578.296898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.296898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.700772 (E_RNA) where: Base-Base interactions energy: -413.764 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.001 local terms energy: -164.935491 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -46.614 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: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -563.684496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.739517 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -154.492 Base-Backbone interact. energy: -0.158 local terms energy: -161.570161 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -44.895 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -525.419319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.419319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.949533 (E_RNA) where: Base-Base interactions energy: -380.309 where: short stacking energy: -141.860 Base-Backbone interact. energy: -0.129 local terms energy: -145.511995 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -41.598 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: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -534.364777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.364777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.755005 (E_RNA) where: Base-Base interactions energy: -385.416 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.017 local terms energy: -149.321360 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -45.849 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: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -501.492042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.492042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.149552 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -139.396 Base-Backbone interact. energy: 0.867 local terms energy: -132.458360 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -34.035 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -502.831537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.831537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.282067 (E_RNA) where: Base-Base interactions energy: -366.070 where: short stacking energy: -142.164 Base-Backbone interact. energy: 0.602 local terms energy: -137.814335 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -36.737 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: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -491.292452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.292452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.426777 (E_RNA) where: Base-Base interactions energy: -364.743 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.657 local terms energy: -126.026657 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -32.656 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: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -458.144595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.144595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.319048 (E_RNA) where: Base-Base interactions energy: -342.235 where: short stacking energy: -125.544 Base-Backbone interact. energy: 1.039 local terms energy: -118.122391 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -437.658637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.658637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.622769 (E_RNA) where: Base-Base interactions energy: -320.118 where: short stacking energy: -121.324 Base-Backbone interact. energy: 0.225 local terms energy: -125.792267 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.062 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -551.513147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.513147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.805718 (E_RNA) where: Base-Base interactions energy: -393.495 where: short stacking energy: -151.431 Base-Backbone interact. energy: 1.203 local terms energy: -159.513767 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -42.619 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: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -570.572231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.572231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.008623 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.000 local terms energy: -154.167822 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -45.364 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: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -565.494476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.494476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.848975 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -159.542 Base-Backbone interact. energy: -1.150 local terms energy: -158.034464 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -45.053 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -541.860116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.860116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.064349 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.247 local terms energy: -146.177333 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -526.777825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.777825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.150269 (E_RNA) where: Base-Base interactions energy: -378.988 where: short stacking energy: -140.547 Base-Backbone interact. energy: -0.624 local terms energy: -147.538417 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -43.081 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: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -500.537337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.537337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.418732 (E_RNA) where: Base-Base interactions energy: -371.106 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.646 local terms energy: -129.667054 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.881 (S_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: 55 Temperature: 1.200000 Total energy: -486.292864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.292864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.044321 (E_RNA) where: Base-Base interactions energy: -356.872 where: short stacking energy: -134.699 Base-Backbone interact. energy: 1.442 local terms energy: -131.614128 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.023 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -455.685153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.685153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.991044 (E_RNA) where: Base-Base interactions energy: -342.857 where: short stacking energy: -127.207 Base-Backbone interact. energy: -0.285 local terms energy: -114.848934 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 2.306 (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: 55 Temperature: 1.300000 Total energy: -465.901835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.901835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.398861 (E_RNA) where: Base-Base interactions energy: -341.624 where: short stacking energy: -122.109 Base-Backbone interact. energy: 0.033 local terms energy: -124.808182 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -33.770 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: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -443.951799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.951799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.903109 (E_RNA) where: Base-Base interactions energy: -335.217 where: short stacking energy: -123.295 Base-Backbone interact. energy: 1.038 local terms energy: -112.843525 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -586.879656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.879656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.208010 (E_RNA) where: Base-Base interactions energy: -419.442 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.457 local terms energy: -167.309267 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -51.598 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -556.054015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297002 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.433 local terms energy: -157.596999 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -44.526 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: 56 Temperature: 1.000000 Total energy: -551.871417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.871417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.004216 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.002 local terms energy: -152.634607 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -45.084 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -556.499683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.499683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.801896 (E_RNA) where: Base-Base interactions energy: -404.706 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.423 local terms energy: -151.673206 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -45.826 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -521.423452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.423452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925953 (E_RNA) where: Base-Base interactions energy: -385.214 where: short stacking energy: -139.319 Base-Backbone interact. energy: 1.809 local terms energy: -138.520719 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -39.699 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -516.781426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.781426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.046381 (E_RNA) where: Base-Base interactions energy: -376.737 where: short stacking energy: -141.932 Base-Backbone interact. energy: -0.214 local terms energy: -142.391715 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -40.060 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -499.344981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.344981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.563864 (E_RNA) where: Base-Base interactions energy: -370.723 where: short stacking energy: -143.056 Base-Backbone interact. energy: -1.449 local terms energy: -127.391438 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -38.741 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: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -465.997405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.997405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.176861 (E_RNA) where: Base-Base interactions energy: -338.260 where: short stacking energy: -114.432 Base-Backbone interact. energy: 2.897 local terms energy: -133.813322 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 3.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -443.904835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.904835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.199118 (E_RNA) where: Base-Base interactions energy: -331.576 where: short stacking energy: -127.084 Base-Backbone interact. energy: 2.384 local terms energy: -118.541790 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -445.576504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.576504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.808154 (E_RNA) where: Base-Base interactions energy: -349.434 where: short stacking energy: -125.435 Base-Backbone interact. energy: 1.424 local terms energy: -98.798083 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -594.098283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.098283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.246651 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.001 local terms energy: -170.110972 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -50.214 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: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -548.703268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.703268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.033209 (E_RNA) where: Base-Base interactions energy: -407.897 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.798 local terms energy: -140.338011 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -39.361 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: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -562.728933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.728933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.942178 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.018 local terms energy: -156.263580 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -45.347 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: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -567.694999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.694999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049078 (E_RNA) where: Base-Base interactions energy: -410.650 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.134 local terms energy: -157.264311 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -47.167 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: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -519.237302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.534970 (E_RNA) where: Base-Base interactions energy: -384.604 where: short stacking energy: -150.680 Base-Backbone interact. energy: 2.972 local terms energy: -138.115097 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -528.669181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.669181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.196079 (E_RNA) where: Base-Base interactions energy: -385.251 where: short stacking energy: -146.356 Base-Backbone interact. energy: -0.117 local terms energy: -143.828190 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -43.091 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: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -496.120145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.120145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.117654 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -135.203 Base-Backbone interact. energy: 0.587 local terms energy: -130.721255 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -36.511 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: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -457.046176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.046176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.069247 (E_RNA) where: Base-Base interactions energy: -328.400 where: short stacking energy: -117.374 Base-Backbone interact. energy: -0.029 local terms energy: -131.640388 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 3.023 (S_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: 57 Temperature: 1.300000 Total energy: -450.860319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.860319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.096010 (E_RNA) where: Base-Base interactions energy: -325.936 where: short stacking energy: -116.108 Base-Backbone interact. energy: -0.828 local terms energy: -130.181806 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -456.654028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.654028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.868674 (E_RNA) where: Base-Base interactions energy: -338.112 where: short stacking energy: -126.925 Base-Backbone interact. energy: -0.804 local terms energy: -118.952900 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -37.425 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -554.191735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.191735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.281135 (E_RNA) where: Base-Base interactions energy: -395.378 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.280 local terms energy: -159.131206 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 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: -570.744701 (E_RNA) where: Base-Base interactions energy: -415.858 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.001 local terms energy: -154.885760 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -46.219 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -573.118452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.118452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.482249 (E_RNA) where: Base-Base interactions energy: -409.063 where: short stacking energy: -160.173 Base-Backbone interact. energy: -0.000 local terms energy: -164.418855 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -47.275 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -559.145093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.145093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.893880 (E_RNA) where: Base-Base interactions energy: -399.857 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.042 local terms energy: -159.995237 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -48.476 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: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -521.588872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.588872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.793870 (E_RNA) where: Base-Base interactions energy: -381.287 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.288 local terms energy: -140.219171 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -45.576 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: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -517.215190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.215190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.838715 (E_RNA) where: Base-Base interactions energy: -375.382 where: short stacking energy: -145.451 Base-Backbone interact. energy: -1.161 local terms energy: -142.295122 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 1.624 (S_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: 58 Temperature: 1.200000 Total energy: -494.311135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.311135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.708645 (E_RNA) where: Base-Base interactions energy: -363.336 where: short stacking energy: -135.528 Base-Backbone interact. energy: -0.939 local terms energy: -130.433961 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -35.571 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: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -460.054954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.054954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.343287 (E_RNA) where: Base-Base interactions energy: -332.554 where: short stacking energy: -123.325 Base-Backbone interact. energy: 0.031 local terms energy: -133.820577 where: bonds (distance) C4'-P energy: -30.695 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 6.288 (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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -462.100644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.100644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.525019 (E_RNA) where: Base-Base interactions energy: -345.248 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.792 local terms energy: -117.484924 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 1.424 (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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -443.496609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.496609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.979327 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -123.754 Base-Backbone interact. energy: 5.447 local terms energy: -134.520976 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -565.147038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.147038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174124 (E_RNA) where: Base-Base interactions energy: -414.165 where: short stacking energy: -157.874 Base-Backbone interact. energy: -0.207 local terms energy: -150.802909 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -42.916 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -572.160643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.160643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310238 (E_RNA) where: Base-Base interactions energy: -412.263 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.253 local terms energy: -159.793446 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -46.494 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -563.024116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.024116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.252620 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.001 local terms energy: -157.256210 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -46.692 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -544.437283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.437283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.682673 (E_RNA) where: Base-Base interactions energy: -392.263 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.201 local terms energy: -152.218197 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -43.635 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -544.181079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.181079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.344841 (E_RNA) where: Base-Base interactions energy: -395.101 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.013 local terms energy: -149.230872 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -45.841 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: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -501.845181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.845181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.361256 (E_RNA) where: Base-Base interactions energy: -360.952 where: short stacking energy: -137.933 Base-Backbone interact. energy: -0.762 local terms energy: -141.647043 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -515.134011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.134011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.585886 (E_RNA) where: Base-Base interactions energy: -371.276 where: short stacking energy: -140.618 Base-Backbone interact. energy: -0.871 local terms energy: -143.438743 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -39.375 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -469.866449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.866449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.692268 (E_RNA) where: Base-Base interactions energy: -355.522 where: short stacking energy: -136.809 Base-Backbone interact. energy: 4.295 local terms energy: -119.464565 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -34.546 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: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -439.877657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.877657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.327603 (E_RNA) where: Base-Base interactions energy: -322.181 where: short stacking energy: -114.047 Base-Backbone interact. energy: -0.304 local terms energy: -121.843065 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -32.213 Dist. restrs. and SS energy: 4.450 (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: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -440.697307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.697307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.795810 (E_RNA) where: Base-Base interactions energy: -331.759 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.942 local terms energy: -112.094077 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -572.324027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.324027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.405182 (E_RNA) where: Base-Base interactions energy: -412.150 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.058 local terms energy: -160.197420 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -49.071 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: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -550.510962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.510962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.652232 (E_RNA) where: Base-Base interactions energy: -395.483 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.294 local terms energy: -154.887456 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -567.741576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.741576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047597 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.001 local terms energy: -160.657521 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -49.195 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: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -523.146997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.146997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.520136 (E_RNA) where: Base-Base interactions energy: -376.789 where: short stacking energy: -144.267 Base-Backbone interact. energy: -0.281 local terms energy: -146.449911 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -44.168 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: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -515.146341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.146341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.766729 (E_RNA) where: Base-Base interactions energy: -376.860 where: short stacking energy: -144.329 Base-Backbone interact. energy: 2.124 local terms energy: -141.030361 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -38.695 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: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -549.241896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.241896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.400634 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.010 local terms energy: -150.614674 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -48.066 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -503.413438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.413438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.861462 (E_RNA) where: Base-Base interactions energy: -370.529 where: short stacking energy: -144.682 Base-Backbone interact. energy: 4.137 local terms energy: -137.469423 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -40.325 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -467.081012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.081012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.808096 (E_RNA) where: Base-Base interactions energy: -344.977 where: short stacking energy: -129.947 Base-Backbone interact. energy: -1.036 local terms energy: -121.795413 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -34.204 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: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -430.067729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.067729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.345883 (E_RNA) where: Base-Base interactions energy: -320.400 where: short stacking energy: -123.056 Base-Backbone interact. energy: -0.093 local terms energy: -113.715030 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -438.475711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.475711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.682478 (E_RNA) where: Base-Base interactions energy: -324.061 where: short stacking energy: -126.945 Base-Backbone interact. energy: -0.243 local terms energy: -117.379025 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -27.109 Dist. restrs. and SS energy: 3.207 (S_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: 61 Temperature: 0.900000 Total energy: -590.578247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.578247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.664314 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.413 local terms energy: -167.612079 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -50.092 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -567.688476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.688476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.925347 (E_RNA) where: Base-Base interactions energy: -406.174 where: short stacking energy: -162.317 Base-Backbone interact. energy: -0.003 local terms energy: -161.747766 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.021 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -547.721418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.721418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.158477 (E_RNA) where: Base-Base interactions energy: -393.415 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.261 local terms energy: -154.482316 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -44.202 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: 61 Temperature: 1.050000 Total energy: -526.833074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.833074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.342243 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -140.696 Base-Backbone interact. energy: -0.097 local terms energy: -150.504483 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -38.998 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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -531.231712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.231712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.335109 (E_RNA) where: Base-Base interactions energy: -389.410 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.685 local terms energy: -141.240084 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -42.398 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: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -552.157385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.157385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.492423 (E_RNA) where: Base-Base interactions energy: -395.989 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.240 local terms energy: -156.263928 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -45.957 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: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -485.157833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.157833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.730166 (E_RNA) where: Base-Base interactions energy: -367.573 where: short stacking energy: -131.451 Base-Backbone interact. energy: 0.235 local terms energy: -118.391438 where: bonds (distance) C4'-P energy: -10.714 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -34.023 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: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -487.675142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.675142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.392975 (E_RNA) where: Base-Base interactions energy: -362.309 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.426 local terms energy: -126.657807 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 1.718 (S_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: 61 Temperature: 1.300000 Total energy: -395.627578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.627578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.235849 (E_RNA) where: Base-Base interactions energy: -300.043 where: short stacking energy: -107.630 Base-Backbone interact. energy: -0.188 local terms energy: -97.457186 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -21.924 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -446.659637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.659637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.740179 (E_RNA) where: Base-Base interactions energy: -326.336 where: short stacking energy: -116.973 Base-Backbone interact. energy: 2.142 local terms energy: -124.546134 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -582.912295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.912295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.046074 (E_RNA) where: Base-Base interactions energy: -419.317 where: short stacking energy: -163.956 Base-Backbone interact. energy: -0.001 local terms energy: -163.728297 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -49.924 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: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -566.314366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.314366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.367681 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.254 local terms energy: -148.576345 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -550.021887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.021887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099453 (E_RNA) where: Base-Base interactions energy: -395.511 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.257 local terms energy: -154.331484 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -43.939 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -527.361230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.361230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.813950 (E_RNA) where: Base-Base interactions energy: -377.302 where: short stacking energy: -141.629 Base-Backbone interact. energy: -1.659 local terms energy: -149.852846 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -547.775730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.775730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.353620 (E_RNA) where: Base-Base interactions energy: -394.445 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.051 local terms energy: -153.857413 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -45.716 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: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -517.076380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.076380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.484167 (E_RNA) where: Base-Base interactions energy: -374.075 where: short stacking energy: -144.094 Base-Backbone interact. energy: -0.373 local terms energy: -143.036338 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -41.406 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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -478.439407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.439407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.277683 (E_RNA) where: Base-Base interactions energy: -344.474 where: short stacking energy: -127.886 Base-Backbone interact. energy: 0.408 local terms energy: -135.212124 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -470.852116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.852116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.140533 (E_RNA) where: Base-Base interactions energy: -348.302 where: short stacking energy: -122.576 Base-Backbone interact. energy: -3.230 local terms energy: -120.608440 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -26.089 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: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -453.742062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.742062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.476843 (E_RNA) where: Base-Base interactions energy: -337.519 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.435 local terms energy: -118.522614 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 2.735 (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: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -397.289031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.289031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.587466 (E_RNA) where: Base-Base interactions energy: -307.557 where: short stacking energy: -110.751 Base-Backbone interact. energy: 1.148 local terms energy: -98.354107 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -591.450319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.450319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.677212 (E_RNA) where: Base-Base interactions energy: -421.206 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.008 local terms energy: -170.463438 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -52.142 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -573.501461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.501461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.701654 (E_RNA) where: Base-Base interactions energy: -413.634 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.002 local terms energy: -160.066230 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -47.019 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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -553.220812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.220812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.495801 (E_RNA) where: Base-Base interactions energy: -403.360 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.397 local terms energy: -149.875318 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -43.133 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -570.199343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.199343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274912 (E_RNA) where: Base-Base interactions energy: -402.966 where: short stacking energy: -160.916 Base-Backbone interact. energy: -0.004 local terms energy: -167.305520 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.569 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: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -524.416424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.416424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.261496 (E_RNA) where: Base-Base interactions energy: -373.267 where: short stacking energy: -136.111 Base-Backbone interact. energy: -1.279 local terms energy: -150.715239 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -40.946 Dist. restrs. and SS energy: 0.845 (S_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: 63 Temperature: 1.150000 Total energy: -501.396410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.396410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.063038 (E_RNA) where: Base-Base interactions energy: -367.602 where: short stacking energy: -135.140 Base-Backbone interact. energy: -0.313 local terms energy: -134.772293 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -496.435997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.435997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.250938 (E_RNA) where: Base-Base interactions energy: -365.211 where: short stacking energy: -133.701 Base-Backbone interact. energy: 3.093 local terms energy: -135.132402 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -35.262 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: 8, replica: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -462.069142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.069142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.586989 (E_RNA) where: Base-Base interactions energy: -347.481 where: short stacking energy: -120.595 Base-Backbone interact. energy: 1.360 local terms energy: -117.466084 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 1.518 (S_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: 63 Temperature: 1.300000 Total energy: -481.412043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.412043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.191088 (E_RNA) where: Base-Base interactions energy: -370.660 where: short stacking energy: -137.300 Base-Backbone interact. energy: 0.641 local terms energy: -112.171729 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -32.721 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: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -413.770775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.770775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.434366 (E_RNA) where: Base-Base interactions energy: -304.549 where: short stacking energy: -104.016 Base-Backbone interact. energy: 1.888 local terms energy: -115.172021 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -587.878057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.878057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.169533 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -170.240 Base-Backbone interact. energy: -0.044 local terms energy: -173.889593 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -52.513 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -575.478284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.632036 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.001 local terms energy: -164.928535 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -49.060 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: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -562.479779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.479779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.479779 (E_RNA) where: Base-Base interactions energy: -400.899 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.257 local terms energy: -161.323710 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.611 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: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -541.170476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.170476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.870091 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.345 local terms energy: -154.328338 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -42.211 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -508.788605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.788605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.343598 (E_RNA) where: Base-Base interactions energy: -365.438 where: short stacking energy: -134.414 Base-Backbone interact. energy: 2.277 local terms energy: -146.183189 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -38.511 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: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -504.200681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.200681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.147947 (E_RNA) where: Base-Base interactions energy: -366.906 where: short stacking energy: -139.809 Base-Backbone interact. energy: 0.284 local terms energy: -141.526462 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 3.947 (S_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: 64 Temperature: 1.200000 Total energy: -488.527294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.527294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.937529 (E_RNA) where: Base-Base interactions energy: -367.678 where: short stacking energy: -132.842 Base-Backbone interact. energy: -2.538 local terms energy: -119.721567 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 1.410 (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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -456.735483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.735483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.785706 (E_RNA) where: Base-Base interactions energy: -338.695 where: short stacking energy: -112.246 Base-Backbone interact. energy: 0.826 local terms energy: -119.917389 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -472.551542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.551542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.164155 (E_RNA) where: Base-Base interactions energy: -344.608 where: short stacking energy: -126.952 Base-Backbone interact. energy: -2.903 local terms energy: -127.652992 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -437.813199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.813199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.412887 (E_RNA) where: Base-Base interactions energy: -320.586 where: short stacking energy: -111.920 Base-Backbone interact. energy: 2.391 local terms energy: -122.217701 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -573.516495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.516495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.688802 (E_RNA) where: Base-Base interactions energy: -404.591 where: short stacking energy: -158.755 Base-Backbone interact. energy: -0.011 local terms energy: -169.085990 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -49.232 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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -582.589443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.750619 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -169.827 Base-Backbone interact. energy: -0.001 local terms energy: -170.896205 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -50.919 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: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -562.127915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.127915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.610516 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -160.024 Base-Backbone interact. energy: -0.239 local terms energy: -162.287483 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -49.010 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: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -521.992043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.946631 (E_RNA) where: Base-Base interactions energy: -382.652 where: short stacking energy: -143.757 Base-Backbone interact. energy: 0.467 local terms energy: -140.761613 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -43.691 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: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -524.601578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.601578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.871632 (E_RNA) where: Base-Base interactions energy: -375.528 where: short stacking energy: -144.247 Base-Backbone interact. energy: -0.227 local terms energy: -149.116946 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -40.611 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: 65 Temperature: 1.150000 Total energy: -522.336142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.336142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.639049 (E_RNA) where: Base-Base interactions energy: -384.884 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.811 local terms energy: -137.394934 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -500.862018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.862018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.334992 (E_RNA) where: Base-Base interactions energy: -373.196 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.609 local terms energy: -127.530137 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -35.449 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -450.434843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.434843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853402 (E_RNA) where: Base-Base interactions energy: -332.640 where: short stacking energy: -115.427 Base-Backbone interact. energy: 0.089 local terms energy: -118.302704 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -26.759 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: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -472.021433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.021433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.884405 (E_RNA) where: Base-Base interactions energy: -340.826 where: short stacking energy: -122.787 Base-Backbone interact. energy: 0.396 local terms energy: -132.454835 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -38.373 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: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -450.097790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.097790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.310765 (E_RNA) where: Base-Base interactions energy: -329.444 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.347 local terms energy: -123.727264 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -581.199817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.199817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.639224 (E_RNA) where: Base-Base interactions energy: -424.830 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.005 local terms energy: -156.804579 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -46.224 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: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -581.032495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.032495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.062895 (E_RNA) where: Base-Base interactions energy: -417.023 where: short stacking energy: -165.691 Base-Backbone interact. energy: -0.002 local terms energy: -164.037614 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.361 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: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -563.076870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.076870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.217169 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.000 local terms energy: -154.145416 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -45.429 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: 66 Temperature: 1.050000 Total energy: -524.076711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.076711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.726438 (E_RNA) where: Base-Base interactions energy: -387.486 where: short stacking energy: -150.317 Base-Backbone interact. energy: -1.533 local terms energy: -135.707385 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -539.438961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.438961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.581663 (E_RNA) where: Base-Base interactions energy: -388.797 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.873 local terms energy: -149.911779 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -45.906 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -516.176223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.176223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.367212 (E_RNA) where: Base-Base interactions energy: -376.249 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.479 local terms energy: -139.664354 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -499.880337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.880337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.227869 (E_RNA) where: Base-Base interactions energy: -364.371 where: short stacking energy: -135.749 Base-Backbone interact. energy: -0.382 local terms energy: -135.474442 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -34.995 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: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -450.410855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.410855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.963187 (E_RNA) where: Base-Base interactions energy: -331.315 where: short stacking energy: -133.951 Base-Backbone interact. energy: -0.369 local terms energy: -122.279128 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 3.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -458.217199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.217199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.056047 (E_RNA) where: Base-Base interactions energy: -332.720 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.943 local terms energy: -127.393242 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -34.450 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: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -466.633315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.633315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.135807 (E_RNA) where: Base-Base interactions energy: -343.095 where: short stacking energy: -127.934 Base-Backbone interact. energy: -0.746 local terms energy: -124.295171 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -589.599644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.599644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739103 (E_RNA) where: Base-Base interactions energy: -422.039 where: short stacking energy: -170.398 Base-Backbone interact. energy: -0.179 local terms energy: -167.520688 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.089 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -587.479961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.479961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638203 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.238 local terms energy: -172.577724 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -50.795 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -567.021049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.021049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.210597 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -167.172 Base-Backbone interact. energy: -0.022 local terms energy: -155.346536 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -538.541369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.541369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.107740 (E_RNA) where: Base-Base interactions energy: -382.562 where: short stacking energy: -141.943 Base-Backbone interact. energy: -0.210 local terms energy: -156.335416 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -44.392 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: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -518.034323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.034323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.557042 (E_RNA) where: Base-Base interactions energy: -376.843 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.764 local terms energy: -140.950002 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -498.787374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.787374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.725681 (E_RNA) where: Base-Base interactions energy: -370.643 where: short stacking energy: -137.559 Base-Backbone interact. energy: 3.579 local terms energy: -132.660912 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -37.857 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: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -518.020219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.020219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.867688 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -152.940 Base-Backbone interact. energy: -1.414 local terms energy: -140.771579 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -440.057155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.057155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.004969 (E_RNA) where: Base-Base interactions energy: -322.210 where: short stacking energy: -114.751 Base-Backbone interact. energy: 1.307 local terms energy: -122.101694 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -455.898461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.898461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.707592 (E_RNA) where: Base-Base interactions energy: -322.576 where: short stacking energy: -124.503 Base-Backbone interact. energy: -1.053 local terms energy: -134.078884 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -32.370 Dist. restrs. and SS energy: 1.809 (S_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: 67 Temperature: 1.350000 Total energy: -463.528366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.528366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.616147 (E_RNA) where: Base-Base interactions energy: -341.035 where: short stacking energy: -135.709 Base-Backbone interact. energy: 0.021 local terms energy: -124.601378 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 2.088 (S_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: 68 Temperature: 0.900000 Total energy: -587.347609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.413331 (E_RNA) where: Base-Base interactions energy: -430.084 where: short stacking energy: -175.494 Base-Backbone interact. energy: -0.161 local terms energy: -157.168119 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -49.294 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -584.042776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.042776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.264619 (E_RNA) where: Base-Base interactions energy: -418.752 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.320 local terms energy: -165.546311 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.222 (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: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -567.505996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.505996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.716165 (E_RNA) where: Base-Base interactions energy: -410.530 where: short stacking energy: -164.319 Base-Backbone interact. energy: -0.004 local terms energy: -157.427823 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -539.613318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.613318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.923694 (E_RNA) where: Base-Base interactions energy: -389.525 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.197 local terms energy: -150.201464 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -42.544 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: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -525.858460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.858460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.246180 (E_RNA) where: Base-Base interactions energy: -391.484 where: short stacking energy: -149.879 Base-Backbone interact. energy: -1.098 local terms energy: -133.664188 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -38.103 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: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -503.731330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.731330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.102479 (E_RNA) where: Base-Base interactions energy: -382.492 where: short stacking energy: -147.650 Base-Backbone interact. energy: 1.047 local terms energy: -122.657013 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -33.434 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: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -521.687676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.687676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.290340 (E_RNA) where: Base-Base interactions energy: -375.689 where: short stacking energy: -138.214 Base-Backbone interact. energy: -0.236 local terms energy: -146.365418 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.603 (S_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: 68 Temperature: 1.250000 Total energy: -440.253504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.253504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.916449 (E_RNA) where: Base-Base interactions energy: -320.779 where: short stacking energy: -122.453 Base-Backbone interact. energy: -0.986 local terms energy: -121.151518 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 2.663 (S_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: 68 Temperature: 1.300000 Total energy: -468.898313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.898313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.631630 (E_RNA) where: Base-Base interactions energy: -348.051 where: short stacking energy: -130.240 Base-Backbone interact. energy: 0.439 local terms energy: -122.020344 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -38.908 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: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -473.381783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.381783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.081042 (E_RNA) where: Base-Base interactions energy: -345.788 where: short stacking energy: -125.648 Base-Backbone interact. energy: 1.308 local terms energy: -130.601713 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 1.699 (S_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: 69 Temperature: 0.900000 Total energy: -578.511049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.511049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764192 (E_RNA) where: Base-Base interactions energy: -423.993 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.212 local terms energy: -156.859798 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.300 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -570.916542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.916542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.103285 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -159.556 Base-Backbone interact. energy: -0.216 local terms energy: -155.523518 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -45.897 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: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -566.735543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.735543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990469 (E_RNA) where: Base-Base interactions energy: -407.335 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.157 local terms energy: -159.498929 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -47.469 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: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -531.917347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.917347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432794 (E_RNA) where: Base-Base interactions energy: -389.576 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.400 local terms energy: -142.456792 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -41.258 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -537.133001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.133001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576160 (E_RNA) where: Base-Base interactions energy: -384.816 where: short stacking energy: -144.910 Base-Backbone interact. energy: -0.395 local terms energy: -152.365348 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -42.045 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: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -518.105209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.105209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.763898 (E_RNA) where: Base-Base interactions energy: -371.291 where: short stacking energy: -133.329 Base-Backbone interact. energy: -1.172 local terms energy: -146.301103 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -42.206 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -499.533875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.533875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.318025 (E_RNA) where: Base-Base interactions energy: -368.839 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.467 local terms energy: -131.012678 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -38.488 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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -455.302048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.302048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.761427 (E_RNA) where: Base-Base interactions energy: -339.370 where: short stacking energy: -121.838 Base-Backbone interact. energy: -1.880 local terms energy: -117.511338 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -30.711 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -436.430415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.430415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.644484 (E_RNA) where: Base-Base interactions energy: -329.338 where: short stacking energy: -121.048 Base-Backbone interact. energy: -0.158 local terms energy: -109.148581 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -453.678359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.678359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.635439 (E_RNA) where: Base-Base interactions energy: -335.200 where: short stacking energy: -124.049 Base-Backbone interact. energy: -0.136 local terms energy: -119.298714 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -29.630 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -584.339801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.339801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.479892 (E_RNA) where: Base-Base interactions energy: -415.792 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.124 local terms energy: -168.563324 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -51.162 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -582.616820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.616820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.797693 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -171.005 Base-Backbone interact. energy: -0.001 local terms energy: -159.344789 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.642 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -533.304453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.304453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.746234 (E_RNA) where: Base-Base interactions energy: -393.633 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.280 local terms energy: -140.219966 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -562.697948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.697948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.821211 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.001 local terms energy: -161.299335 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -50.112 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: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -513.870646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.870646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.595597 (E_RNA) where: Base-Base interactions energy: -374.248 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.247 local terms energy: -140.100866 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -39.542 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -527.067057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.067057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.864990 (E_RNA) where: Base-Base interactions energy: -385.565 where: short stacking energy: -142.531 Base-Backbone interact. energy: -0.141 local terms energy: -142.159265 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -41.070 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: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -477.214692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.214692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.987431 (E_RNA) where: Base-Base interactions energy: -359.187 where: short stacking energy: -141.295 Base-Backbone interact. energy: 1.893 local terms energy: -120.693862 where: bonds (distance) C4'-P energy: -14.651 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -460.011000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.011000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.837210 (E_RNA) where: Base-Base interactions energy: -339.282 where: short stacking energy: -127.712 Base-Backbone interact. energy: 0.808 local terms energy: -123.362955 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 1.826 (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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -467.047278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.047278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.502693 (E_RNA) where: Base-Base interactions energy: -349.530 where: short stacking energy: -129.669 Base-Backbone interact. energy: 0.930 local terms energy: -118.902206 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -11.737 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -34.343 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: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -432.001821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.001821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.723354 (E_RNA) where: Base-Base interactions energy: -317.730 where: short stacking energy: -119.418 Base-Backbone interact. energy: -0.223 local terms energy: -116.770398 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 2.722 (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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -578.007504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.007504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.542378 (E_RNA) where: Base-Base interactions energy: -417.910 where: short stacking energy: -171.348 Base-Backbone interact. energy: -0.122 local terms energy: -160.509731 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -49.639 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: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -576.822603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.822603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.039621 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -165.066 Base-Backbone interact. energy: -0.016 local terms energy: -164.700452 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -47.750 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: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -538.015054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.067786 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.218 local terms energy: -141.015159 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -38.318 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: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -547.816572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.816572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.039371 (E_RNA) where: Base-Base interactions energy: -390.853 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.014 local terms energy: -157.172340 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -46.433 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: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -517.247128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.247128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.593535 (E_RNA) where: Base-Base interactions energy: -382.914 where: short stacking energy: -146.367 Base-Backbone interact. energy: -0.548 local terms energy: -134.131441 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -39.145 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -512.361928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.361928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.937300 (E_RNA) where: Base-Base interactions energy: -375.427 where: short stacking energy: -146.916 Base-Backbone interact. energy: -0.078 local terms energy: -137.432183 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -40.243 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: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -490.361794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.361794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.392219 (E_RNA) where: Base-Base interactions energy: -363.349 where: short stacking energy: -132.397 Base-Backbone interact. energy: 0.681 local terms energy: -130.723805 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -472.000594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.000594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.138870 (E_RNA) where: Base-Base interactions energy: -344.779 where: short stacking energy: -130.874 Base-Backbone interact. energy: 3.918 local terms energy: -132.278844 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -445.415455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.415455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.650622 (E_RNA) where: Base-Base interactions energy: -316.492 where: short stacking energy: -122.561 Base-Backbone interact. energy: -0.259 local terms energy: -131.899354 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 3.235 (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: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -422.191265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.191265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.344754 (E_RNA) where: Base-Base interactions energy: -318.020 where: short stacking energy: -114.135 Base-Backbone interact. energy: 0.342 local terms energy: -107.666692 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -581.481937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.481937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.835708 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.285 local terms energy: -158.890069 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -572.464339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.464339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.957375 (E_RNA) where: Base-Base interactions energy: -405.972 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.244 local terms energy: -166.741778 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -49.678 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: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -559.578900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.578900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.804523 (E_RNA) where: Base-Base interactions energy: -404.455 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.863 local terms energy: -154.486115 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -45.169 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: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -524.376628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.376628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.376741 (E_RNA) where: Base-Base interactions energy: -380.551 where: short stacking energy: -142.587 Base-Backbone interact. energy: 0.042 local terms energy: -144.867765 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -528.698780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.698780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.120862 (E_RNA) where: Base-Base interactions energy: -381.122 where: short stacking energy: -143.808 Base-Backbone interact. energy: -0.879 local terms energy: -147.120444 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -43.900 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: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -515.752447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.752447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.065872 (E_RNA) where: Base-Base interactions energy: -375.461 where: short stacking energy: -142.968 Base-Backbone interact. energy: 0.689 local terms energy: -141.293809 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -41.545 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: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -475.719188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.719188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.219930 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -131.009 Base-Backbone interact. energy: -1.217 local terms energy: -121.835334 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -36.748 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: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -464.742703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.742703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.503349 (E_RNA) where: Base-Base interactions energy: -345.888 where: short stacking energy: -126.888 Base-Backbone interact. energy: 1.228 local terms energy: -121.843463 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -420.452083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.452083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.766615 (E_RNA) where: Base-Base interactions energy: -323.204 where: short stacking energy: -118.045 Base-Backbone interact. energy: -0.391 local terms energy: -104.352029 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -453.759384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.759384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.967849 (E_RNA) where: Base-Base interactions energy: -333.096 where: short stacking energy: -126.838 Base-Backbone interact. energy: 2.386 local terms energy: -126.484354 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -568.679679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.679679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.036447 (E_RNA) where: Base-Base interactions energy: -409.500 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.283 local terms energy: -159.254315 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -48.047 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -585.525054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.643515 (E_RNA) where: Base-Base interactions energy: -421.093 where: short stacking energy: -170.596 Base-Backbone interact. energy: -0.173 local terms energy: -164.378336 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -51.293 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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -564.891621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.302980 (E_RNA) where: Base-Base interactions energy: -404.673 where: short stacking energy: -159.642 Base-Backbone interact. energy: -0.232 local terms energy: -160.424368 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -530.095542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.095542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.276040 (E_RNA) where: Base-Base interactions energy: -388.608 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.531 local terms energy: -141.137867 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -44.039 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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -515.075511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.075511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.618940 (E_RNA) where: Base-Base interactions energy: -364.574 where: short stacking energy: -140.496 Base-Backbone interact. energy: 0.160 local terms energy: -151.204770 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -41.237 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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -510.163959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.163959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.463450 (E_RNA) where: Base-Base interactions energy: -375.792 where: short stacking energy: -145.212 Base-Backbone interact. energy: 0.130 local terms energy: -136.974810 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -471.929878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.929878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.077882 (E_RNA) where: Base-Base interactions energy: -352.762 where: short stacking energy: -132.774 Base-Backbone interact. energy: 3.593 local terms energy: -128.909649 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -442.221129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.221129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.789855 (E_RNA) where: Base-Base interactions energy: -327.176 where: short stacking energy: -114.337 Base-Backbone interact. energy: -0.261 local terms energy: -116.352784 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 1.569 (S_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: 73 Temperature: 1.300000 Total energy: -439.105159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.105159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.265949 (E_RNA) where: Base-Base interactions energy: -322.473 where: short stacking energy: -123.496 Base-Backbone interact. energy: 0.203 local terms energy: -119.995361 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -433.514923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.514923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.192368 (E_RNA) where: Base-Base interactions energy: -317.717 where: short stacking energy: -121.233 Base-Backbone interact. energy: -0.549 local terms energy: -121.485319 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -578.800778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.800778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.917786 (E_RNA) where: Base-Base interactions energy: -420.436 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.042 local terms energy: -158.486022 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -581.747977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.747977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.928233 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.078 local terms energy: -163.464785 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -566.926982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069751 (E_RNA) where: Base-Base interactions energy: -411.702 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.276 local terms energy: -155.091831 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.291 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -546.685716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.685716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.088474 (E_RNA) where: Base-Base interactions energy: -392.344 where: short stacking energy: -153.380 Base-Backbone interact. energy: -0.206 local terms energy: -154.538715 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -43.613 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: 74 Temperature: 1.100000 Total energy: -527.206497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.206497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.805457 (E_RNA) where: Base-Base interactions energy: -381.775 where: short stacking energy: -143.988 Base-Backbone interact. energy: -0.760 local terms energy: -145.270714 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -40.539 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -513.226686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.226686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.566543 (E_RNA) where: Base-Base interactions energy: -377.867 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.289 local terms energy: -135.410196 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -40.522 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: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -472.483139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.483139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.853808 (E_RNA) where: Base-Base interactions energy: -341.942 where: short stacking energy: -126.529 Base-Backbone interact. energy: -0.819 local terms energy: -133.092846 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -458.007174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.007174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.476847 (E_RNA) where: Base-Base interactions energy: -339.275 where: short stacking energy: -124.088 Base-Backbone interact. energy: -0.110 local terms energy: -120.091704 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 1.470 (S_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: 74 Temperature: 1.300000 Total energy: -441.316150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.316150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.217739 (E_RNA) where: Base-Base interactions energy: -316.287 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.389 local terms energy: -133.634591 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -436.063882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.063882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.555654 (E_RNA) where: Base-Base interactions energy: -318.136 where: short stacking energy: -128.504 Base-Backbone interact. energy: 1.892 local terms energy: -123.311378 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 3.492 (S_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: -581.470179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.470179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.569010 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -170.975 Base-Backbone interact. energy: -0.001 local terms energy: -163.539105 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -50.955 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -563.346355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.346355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.540096 (E_RNA) where: Base-Base interactions energy: -407.627 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.006 local terms energy: -155.907425 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -47.813 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -573.546039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895070 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.786 local terms energy: -157.426344 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -536.819410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.819410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.380205 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.037 local terms energy: -145.966240 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -48.162 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -510.339328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.339328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.521584 (E_RNA) where: Base-Base interactions energy: -379.423 where: short stacking energy: -136.610 Base-Backbone interact. energy: -0.656 local terms energy: -130.442368 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -34.182 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: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -478.703312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.703312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.308236 (E_RNA) where: Base-Base interactions energy: -354.430 where: short stacking energy: -130.330 Base-Backbone interact. energy: 1.509 local terms energy: -126.386543 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -34.249 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: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -513.592192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.592192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.984661 (E_RNA) where: Base-Base interactions energy: -366.034 where: short stacking energy: -142.940 Base-Backbone interact. energy: -0.281 local terms energy: -149.669687 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -465.866082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.866082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.945830 (E_RNA) where: Base-Base interactions energy: -327.953 where: short stacking energy: -122.134 Base-Backbone interact. energy: -0.423 local terms energy: -139.569658 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -432.372733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.372733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.500790 (E_RNA) where: Base-Base interactions energy: -312.580 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.180 local terms energy: -124.740775 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -442.706566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.706566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.491670 (E_RNA) where: Base-Base interactions energy: -335.510 where: short stacking energy: -122.263 Base-Backbone interact. energy: 6.118 local terms energy: -116.099430 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -574.082700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.082700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421172 (E_RNA) where: Base-Base interactions energy: -412.582 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.256 local terms energy: -161.582471 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -47.380 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: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -578.048309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.048309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.156187 (E_RNA) where: Base-Base interactions energy: -418.524 where: short stacking energy: -165.778 Base-Backbone interact. energy: -0.130 local terms energy: -160.924998 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -558.797718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.797718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.916135 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -156.307 Base-Backbone interact. energy: 1.144 local terms energy: -154.438793 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -47.710 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: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -559.190212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.190212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330264 (E_RNA) where: Base-Base interactions energy: -405.589 where: short stacking energy: -161.347 Base-Backbone interact. energy: -0.001 local terms energy: -154.553669 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -495.001793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.001793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.101708 (E_RNA) where: Base-Base interactions energy: -372.053 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.658 local terms energy: -122.391109 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -34.145 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: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -500.021464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.021464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.230445 (E_RNA) where: Base-Base interactions energy: -353.601 where: short stacking energy: -137.103 Base-Backbone interact. energy: -0.549 local terms energy: -147.080623 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -38.807 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: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -468.848610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.848610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.746373 (E_RNA) where: Base-Base interactions energy: -352.165 where: short stacking energy: -135.936 Base-Backbone interact. energy: 0.752 local terms energy: -119.333250 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 1.898 (S_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: 76 Temperature: 1.250000 Total energy: -504.777273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.777273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.989412 (E_RNA) where: Base-Base interactions energy: -376.220 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.489 local terms energy: -129.105536 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -441.362566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.362566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.807970 (E_RNA) where: Base-Base interactions energy: -316.748 where: short stacking energy: -110.751 Base-Backbone interact. energy: -0.159 local terms energy: -125.901341 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -448.057744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.057744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.402033 (E_RNA) where: Base-Base interactions energy: -329.993 where: short stacking energy: -119.868 Base-Backbone interact. energy: 0.626 local terms energy: -119.035331 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -28.293 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: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -577.465721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.465721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668659 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -161.462 Base-Backbone interact. energy: -0.902 local terms energy: -162.269688 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -46.490 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: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -554.655397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.655397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.910834 (E_RNA) where: Base-Base interactions energy: -397.338 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.084 local terms energy: -157.729309 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -561.432537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.717743 (E_RNA) where: Base-Base interactions energy: -401.021 where: short stacking energy: -157.009 Base-Backbone interact. energy: -0.010 local terms energy: -160.686839 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.503 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: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -560.116235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.116235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.574433 (E_RNA) where: Base-Base interactions energy: -400.888 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.428 local terms energy: -159.414771 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.458 (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: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -502.547403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.547403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.033138 (E_RNA) where: Base-Base interactions energy: -366.398 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.511 local terms energy: -136.124110 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -38.235 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: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -508.231821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.231821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.106230 (E_RNA) where: Base-Base interactions energy: -378.939 where: short stacking energy: -139.391 Base-Backbone interact. energy: -0.121 local terms energy: -131.045867 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -36.907 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: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -461.751454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.751454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.464668 (E_RNA) where: Base-Base interactions energy: -351.016 where: short stacking energy: -130.768 Base-Backbone interact. energy: -0.653 local terms energy: -113.318186 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -32.932 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -452.793935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.793935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.450337 (E_RNA) where: Base-Base interactions energy: -328.253 where: short stacking energy: -122.773 Base-Backbone interact. energy: -0.118 local terms energy: -127.078904 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -503.816748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.816748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.138106 (E_RNA) where: Base-Base interactions energy: -377.182 where: short stacking energy: -134.634 Base-Backbone interact. energy: 2.116 local terms energy: -129.071714 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -36.546 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: 10, replica: 8 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -460.543628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.543628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.059692 (E_RNA) where: Base-Base interactions energy: -346.264 where: short stacking energy: -129.870 Base-Backbone interact. energy: 1.404 local terms energy: -117.199400 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -583.858116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.858116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.118463 (E_RNA) where: Base-Base interactions energy: -420.726 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.238 local terms energy: -163.154273 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -47.774 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: 78 Temperature: 0.950000 Total energy: -561.501535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.501535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653428 (E_RNA) where: Base-Base interactions energy: -411.613 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.015 local terms energy: -150.565946 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: 0.152 (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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -558.066091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.066091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.261978 (E_RNA) where: Base-Base interactions energy: -410.375 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.011 local terms energy: -147.875520 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.664 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: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -549.320903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.320903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.596905 (E_RNA) where: Base-Base interactions energy: -397.557 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.001 local terms energy: -152.269995 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -514.155252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.155252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.126384 (E_RNA) where: Base-Base interactions energy: -378.779 where: short stacking energy: -141.436 Base-Backbone interact. energy: 0.124 local terms energy: -136.471205 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -498.078739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.078739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.910539 (E_RNA) where: Base-Base interactions energy: -372.317 where: short stacking energy: -144.726 Base-Backbone interact. energy: 0.792 local terms energy: -127.385420 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -38.363 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: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -487.085197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.085197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.054633 (E_RNA) where: Base-Base interactions energy: -357.366 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.072 local terms energy: -131.879939 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -455.343715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.343715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.867635 (E_RNA) where: Base-Base interactions energy: -336.586 where: short stacking energy: -119.168 Base-Backbone interact. energy: 2.417 local terms energy: -122.698132 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -502.187219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.187219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.585791 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -138.074 Base-Backbone interact. energy: -0.095 local terms energy: -133.209279 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -448.389183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.389183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.722567 (E_RNA) where: Base-Base interactions energy: -331.438 where: short stacking energy: -130.333 Base-Backbone interact. energy: -0.027 local terms energy: -121.258120 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -35.831 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -572.112253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.112253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.245894 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -165.484 Base-Backbone interact. energy: -0.587 local terms energy: -159.916114 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -49.194 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -572.901110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.901110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.990886 (E_RNA) where: Base-Base interactions energy: -416.634 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.690 local terms energy: -156.313034 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -570.815251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.815251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.003332 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.213 local terms energy: -160.324827 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -547.001307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.001307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238906 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.080 local terms energy: -151.030233 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -48.621 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: 5, replica: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -514.312501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.312501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.761627 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -135.542 Base-Backbone interact. energy: 4.158 local terms energy: -145.878898 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -37.568 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -484.390660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.390660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.472023 (E_RNA) where: Base-Base interactions energy: -342.580 where: short stacking energy: -133.576 Base-Backbone interact. energy: 0.156 local terms energy: -143.048237 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -36.574 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -491.990973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.990973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.577855 (E_RNA) where: Base-Base interactions energy: -365.071 where: short stacking energy: -138.418 Base-Backbone interact. energy: -0.100 local terms energy: -128.407157 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 1.587 (S_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: 79 Temperature: 1.250000 Total energy: -497.075662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.075662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.498536 (E_RNA) where: Base-Base interactions energy: -366.978 where: short stacking energy: -131.403 Base-Backbone interact. energy: 4.548 local terms energy: -135.202177 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -39.476 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -461.896325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.896325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.185308 (E_RNA) where: Base-Base interactions energy: -343.931 where: short stacking energy: -132.088 Base-Backbone interact. energy: 0.259 local terms energy: -122.682519 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 3.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -446.594181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.594181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.784284 (E_RNA) where: Base-Base interactions energy: -337.707 where: short stacking energy: -132.666 Base-Backbone interact. energy: 5.175 local terms energy: -115.252308 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -31.064 Dist. restrs. and SS energy: 1.190 (S_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: 80 Temperature: 0.900000 Total energy: -577.698350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.698350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.086011 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -161.416 Base-Backbone interact. energy: -0.021 local terms energy: -163.911983 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -575.777823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.777823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865919 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -157.261 Base-Backbone interact. energy: 0.419 local terms energy: -166.725024 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -548.254391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.254391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.936015 (E_RNA) where: Base-Base interactions energy: -395.273 where: short stacking energy: -152.947 Base-Backbone interact. energy: -0.065 local terms energy: -153.856301 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -551.267022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.681919 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -162.568 Base-Backbone interact. energy: -0.341 local terms energy: -155.105401 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.401 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: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -510.997588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.997588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.418747 (E_RNA) where: Base-Base interactions energy: -373.662 where: short stacking energy: -139.541 Base-Backbone interact. energy: -0.854 local terms energy: -136.902052 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -37.097 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -485.954615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.954615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.819457 (E_RNA) where: Base-Base interactions energy: -350.550 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.081 local terms energy: -137.188459 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -38.861 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -496.851562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.851562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.144973 (E_RNA) where: Base-Base interactions energy: -370.587 where: short stacking energy: -140.188 Base-Backbone interact. energy: -0.435 local terms energy: -126.122282 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -35.769 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -499.082544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.082544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.790026 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -142.313 Base-Backbone interact. energy: -0.502 local terms energy: -128.943349 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -41.489 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -444.218857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.218857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.912026 (E_RNA) where: Base-Base interactions energy: -326.227 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.077 local terms energy: -118.607284 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -30.869 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -438.766811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.766811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.646204 (E_RNA) where: Base-Base interactions energy: -334.648 where: short stacking energy: -131.770 Base-Backbone interact. energy: -0.113 local terms energy: -109.885001 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 5.879 (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: 81 Temperature: 0.900000 Total energy: -570.733587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.733587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042381 (E_RNA) where: Base-Base interactions energy: -416.991 where: short stacking energy: -165.683 Base-Backbone interact. energy: -0.005 local terms energy: -154.046028 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -46.201 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: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -572.699960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.699960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.774605 (E_RNA) where: Base-Base interactions energy: -414.592 where: short stacking energy: -164.158 Base-Backbone interact. energy: -0.141 local terms energy: -158.860776 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -567.125079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.125079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408504 (E_RNA) where: Base-Base interactions energy: -411.061 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.129 local terms energy: -156.613285 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -52.684 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -558.656706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.656706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.057797 (E_RNA) where: Base-Base interactions energy: -403.957 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.024 local terms energy: -155.076578 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -51.252 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -523.720868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.720868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.348907 (E_RNA) where: Base-Base interactions energy: -381.638 where: short stacking energy: -140.045 Base-Backbone interact. energy: -0.592 local terms energy: -142.118444 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -38.778 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: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -502.123012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.123012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.046331 (E_RNA) where: Base-Base interactions energy: -368.332 where: short stacking energy: -131.085 Base-Backbone interact. energy: -0.709 local terms energy: -134.462616 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -476.725707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.725707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.319611 (E_RNA) where: Base-Base interactions energy: -341.984 where: short stacking energy: -131.026 Base-Backbone interact. energy: 0.443 local terms energy: -139.480096 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -502.949293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.949293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.965105 (E_RNA) where: Base-Base interactions energy: -363.821 where: short stacking energy: -149.250 Base-Backbone interact. energy: -0.378 local terms energy: -139.838249 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -439.629229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.629229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.507027 (E_RNA) where: Base-Base interactions energy: -324.990 where: short stacking energy: -111.585 Base-Backbone interact. energy: 0.507 local terms energy: -117.024021 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 1.878 (S_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: 81 Temperature: 1.350000 Total energy: -437.625001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.625001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.639815 (E_RNA) where: Base-Base interactions energy: -320.697 where: short stacking energy: -115.510 Base-Backbone interact. energy: 1.737 local terms energy: -120.449654 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -588.194268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.194268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.536065 (E_RNA) where: Base-Base interactions energy: -415.105 where: short stacking energy: -166.405 Base-Backbone interact. energy: -0.026 local terms energy: -174.067047 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -564.288282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.288282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.413420 (E_RNA) where: Base-Base interactions energy: -413.015 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.037 local terms energy: -151.360911 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -46.357 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -563.048362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.048362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.247101 (E_RNA) where: Base-Base interactions energy: -404.593 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.319 local terms energy: -159.477702 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -25.856 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -553.685762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.685762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.082108 (E_RNA) where: Base-Base interactions energy: -398.187 where: short stacking energy: -154.283 Base-Backbone interact. energy: -0.157 local terms energy: -155.738153 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.396 (S_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: 82 Temperature: 1.100000 Total energy: -513.865974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.865974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.525938 (E_RNA) where: Base-Base interactions energy: -380.378 where: short stacking energy: -144.367 Base-Backbone interact. energy: -1.844 local terms energy: -132.303979 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.660 (S_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: 82 Temperature: 1.150000 Total energy: -510.588672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.588672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.679978 (E_RNA) where: Base-Base interactions energy: -377.473 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.558 local terms energy: -132.649187 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -35.753 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -506.954384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.954384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.643259 (E_RNA) where: Base-Base interactions energy: -367.090 where: short stacking energy: -133.234 Base-Backbone interact. energy: -1.112 local terms energy: -139.810820 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -465.834641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.834641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.546086 (E_RNA) where: Base-Base interactions energy: -334.989 where: short stacking energy: -123.999 Base-Backbone interact. energy: 0.695 local terms energy: -132.251775 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -34.670 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: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -443.108349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.108349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.388314 (E_RNA) where: Base-Base interactions energy: -320.016 where: short stacking energy: -122.104 Base-Backbone interact. energy: -0.137 local terms energy: -127.235510 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -402.424677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.424677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.250550 (E_RNA) where: Base-Base interactions energy: -284.916 where: short stacking energy: -109.017 Base-Backbone interact. energy: 0.426 local terms energy: -125.760617 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -586.834801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.834801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.167382 (E_RNA) where: Base-Base interactions energy: -420.207 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.022 local terms energy: -166.938528 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -50.131 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -567.753321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.753321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.055162 (E_RNA) where: Base-Base interactions energy: -395.283 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.011 local terms energy: -172.946854 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -573.715860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.715860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.821310 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.285 local terms energy: -163.281615 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -47.729 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: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -531.788069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.788069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.930330 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -144.786 Base-Backbone interact. energy: -1.576 local terms energy: -157.168960 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -532.289409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.289409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.956515 (E_RNA) where: Base-Base interactions energy: -389.855 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.021 local terms energy: -143.080563 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -40.617 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -501.824642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.824642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.765051 (E_RNA) where: Base-Base interactions energy: -359.403 where: short stacking energy: -132.307 Base-Backbone interact. energy: -0.282 local terms energy: -143.080798 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -36.526 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: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -482.447552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.447552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.883851 (E_RNA) where: Base-Base interactions energy: -348.600 where: short stacking energy: -123.390 Base-Backbone interact. energy: 2.930 local terms energy: -138.213878 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -443.241585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.241585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.982857 (E_RNA) where: Base-Base interactions energy: -327.026 where: short stacking energy: -126.757 Base-Backbone interact. energy: 0.179 local terms energy: -118.136120 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -32.551 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -451.587267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.587267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.984913 (E_RNA) where: Base-Base interactions energy: -326.559 where: short stacking energy: -126.079 Base-Backbone interact. energy: -0.086 local terms energy: -132.680872 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -409.662650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.662650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.688374 (E_RNA) where: Base-Base interactions energy: -297.406 where: short stacking energy: -104.480 Base-Backbone interact. energy: -0.263 local terms energy: -116.019204 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -29.376 Dist. restrs. and SS energy: 4.026 (S_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: 84 Temperature: 0.900000 Total energy: -568.316888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.316888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.577239 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.001 local terms energy: -156.256972 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -577.393215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.393215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.490577 (E_RNA) where: Base-Base interactions energy: -413.579 where: short stacking energy: -166.552 Base-Backbone interact. energy: -0.003 local terms energy: -163.908228 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -50.048 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: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -569.260614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.260614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.346886 (E_RNA) where: Base-Base interactions energy: -411.577 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.108 local terms energy: -157.661161 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -48.117 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: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -521.062656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.062656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.455503 (E_RNA) where: Base-Base interactions energy: -385.592 where: short stacking energy: -148.598 Base-Backbone interact. energy: 0.098 local terms energy: -135.962019 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -38.260 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: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -537.844772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.844772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.018963 (E_RNA) where: Base-Base interactions energy: -396.927 where: short stacking energy: -147.589 Base-Backbone interact. energy: -0.920 local terms energy: -140.171759 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -43.404 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -541.584207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.584207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.830029 (E_RNA) where: Base-Base interactions energy: -397.050 where: short stacking energy: -155.456 Base-Backbone interact. energy: -0.168 local terms energy: -144.958400 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -45.777 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -478.711077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.711077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.109810 (E_RNA) where: Base-Base interactions energy: -353.336 where: short stacking energy: -128.384 Base-Backbone interact. energy: 0.507 local terms energy: -126.280758 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -37.476 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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -447.244200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.244200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.426971 (E_RNA) where: Base-Base interactions energy: -335.447 where: short stacking energy: -127.084 Base-Backbone interact. energy: 0.660 local terms energy: -113.639613 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 1.183 (S_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: 84 Temperature: 1.300000 Total energy: -440.122399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.122399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.903154 (E_RNA) where: Base-Base interactions energy: -330.000 where: short stacking energy: -124.500 Base-Backbone interact. energy: 3.465 local terms energy: -116.910775 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -406.447472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.447472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.483173 (E_RNA) where: Base-Base interactions energy: -296.951 where: short stacking energy: -103.701 Base-Backbone interact. energy: 1.983 local terms energy: -115.515202 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -580.940789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.940789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.080475 (E_RNA) where: Base-Base interactions energy: -411.837 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.058 local terms energy: -170.082187 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -576.509221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.509221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.623848 (E_RNA) where: Base-Base interactions energy: -404.663 where: short stacking energy: -156.884 Base-Backbone interact. energy: -0.239 local terms energy: -172.164529 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -36.689 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.115 (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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -558.158537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.158537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.558898 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.001 local terms energy: -143.600114 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -535.672957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.672957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.161406 (E_RNA) where: Base-Base interactions energy: -382.636 where: short stacking energy: -143.383 Base-Backbone interact. energy: -0.715 local terms energy: -153.810708 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -42.484 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -526.351007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.351007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.743131 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -145.460 Base-Backbone interact. energy: 0.046 local terms energy: -143.374088 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -500.681210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.681210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244433 (E_RNA) where: Base-Base interactions energy: -364.821 where: short stacking energy: -130.539 Base-Backbone interact. energy: -0.144 local terms energy: -136.279720 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -35.081 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: 85 Temperature: 1.200000 Total energy: -537.798970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.798970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.116493 (E_RNA) where: Base-Base interactions energy: -390.185 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.583 local terms energy: -147.348095 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -47.420 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: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -458.738473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.738473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.576131 (E_RNA) where: Base-Base interactions energy: -328.713 where: short stacking energy: -125.271 Base-Backbone interact. energy: 3.425 local terms energy: -135.288201 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 1.838 (S_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: 85 Temperature: 1.300000 Total energy: -444.451369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.451369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.907837 (E_RNA) where: Base-Base interactions energy: -317.282 where: short stacking energy: -117.892 Base-Backbone interact. energy: 1.727 local terms energy: -130.352298 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -30.056 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -391.812953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.812953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.792596 (E_RNA) where: Base-Base interactions energy: -290.488 where: short stacking energy: -108.967 Base-Backbone interact. energy: -1.084 local terms energy: -113.417759 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 12.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -571.133956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.133956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.280962 (E_RNA) where: Base-Base interactions energy: -413.845 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.502 local terms energy: -156.934176 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -47.497 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: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -570.658739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.658739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.435386 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -151.358 Base-Backbone interact. energy: -0.329 local terms energy: -170.899126 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -554.814524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.814524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.313088 (E_RNA) where: Base-Base interactions energy: -395.470 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.073 local terms energy: -160.192500 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -547.580244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.580244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.610507 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -152.454 Base-Backbone interact. energy: -0.682 local terms energy: -150.012465 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -45.492 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: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -505.957581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.957581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.994628 (E_RNA) where: Base-Base interactions energy: -375.465 where: short stacking energy: -147.777 Base-Backbone interact. energy: 1.350 local terms energy: -132.879708 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -36.814 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: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -502.993125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.993125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.444179 (E_RNA) where: Base-Base interactions energy: -375.086 where: short stacking energy: -139.993 Base-Backbone interact. energy: -1.316 local terms energy: -127.042886 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -35.870 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: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -535.335611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.335611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.738773 (E_RNA) where: Base-Base interactions energy: -394.080 where: short stacking energy: -155.128 Base-Backbone interact. energy: -0.001 local terms energy: -145.414363 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -446.845348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.845348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.083224 (E_RNA) where: Base-Base interactions energy: -345.091 where: short stacking energy: -119.468 Base-Backbone interact. energy: 2.187 local terms energy: -105.178855 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -452.742196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.742196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.919771 (E_RNA) where: Base-Base interactions energy: -337.974 where: short stacking energy: -120.429 Base-Backbone interact. energy: -0.345 local terms energy: -114.600179 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -33.866 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: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -357.927136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.927136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.386303 (E_RNA) where: Base-Base interactions energy: -264.141 where: short stacking energy: -92.296 Base-Backbone interact. energy: -0.804 local terms energy: -105.939028 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 11.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -582.337614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.337614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.484245 (E_RNA) where: Base-Base interactions energy: -416.300 where: short stacking energy: -166.036 Base-Backbone interact. energy: -0.286 local terms energy: -165.898557 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -47.588 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: 87 Temperature: 0.950000 Total energy: -571.742018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.742018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.036068 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -163.003 Base-Backbone interact. energy: -0.325 local terms energy: -163.793899 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -567.869064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.869064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.252647 (E_RNA) where: Base-Base interactions energy: -410.027 where: short stacking energy: -160.455 Base-Backbone interact. energy: -0.006 local terms energy: -159.450104 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -550.574064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.574064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.725943 (E_RNA) where: Base-Base interactions energy: -400.467 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.870 local terms energy: -149.627684 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.152 (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: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -505.061671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.061671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.376932 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -135.180 Base-Backbone interact. energy: 0.651 local terms energy: -134.705873 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -33.822 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: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -540.696605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.696605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.819688 (E_RNA) where: Base-Base interactions energy: -388.750 where: short stacking energy: -149.777 Base-Backbone interact. energy: -0.043 local terms energy: -152.270563 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -505.657746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.657746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.995968 (E_RNA) where: Base-Base interactions energy: -365.206 where: short stacking energy: -129.513 Base-Backbone interact. energy: 0.555 local terms energy: -141.345038 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -32.829 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -467.119591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.119591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.567996 (E_RNA) where: Base-Base interactions energy: -354.482 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.176 local terms energy: -113.909717 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 1.448 (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: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -458.532006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.532006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.251143 (E_RNA) where: Base-Base interactions energy: -335.267 where: short stacking energy: -124.387 Base-Backbone interact. energy: 2.074 local terms energy: -128.057961 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -395.010824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.010824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.679879 (E_RNA) where: Base-Base interactions energy: -282.920 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.092 local terms energy: -123.667525 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 11.669 (S_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: -578.572306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.572306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.875791 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.043 local terms energy: -161.686180 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.296 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: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -572.083580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.083580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.303219 (E_RNA) where: Base-Base interactions energy: -411.453 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.002 local terms energy: -160.848516 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -49.429 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: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -551.559861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.166631 (E_RNA) where: Base-Base interactions energy: -394.967 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.161 local terms energy: -157.037911 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -46.450 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: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -554.600405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.600405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.710257 (E_RNA) where: Base-Base interactions energy: -401.045 where: short stacking energy: -156.715 Base-Backbone interact. energy: 0.134 local terms energy: -153.799437 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -48.299 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: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -548.537310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.537310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.674069 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -152.325 Base-Backbone interact. energy: 0.849 local terms energy: -154.688526 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -48.007 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: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -487.771888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.771888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.564901 (E_RNA) where: Base-Base interactions energy: -361.024 where: short stacking energy: -133.135 Base-Backbone interact. energy: 3.070 local terms energy: -131.611056 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -459.797209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.797209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.802972 (E_RNA) where: Base-Base interactions energy: -335.531 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.397 local terms energy: -124.875671 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 1.006 (S_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: 88 Temperature: 1.250000 Total energy: -481.526220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.526220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.124395 (E_RNA) where: Base-Base interactions energy: -364.811 where: short stacking energy: -138.605 Base-Backbone interact. energy: 3.564 local terms energy: -120.876890 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -33.769 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: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -463.566788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.566788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.519111 (E_RNA) where: Base-Base interactions energy: -349.897 where: short stacking energy: -131.153 Base-Backbone interact. energy: 6.339 local terms energy: -124.961256 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -386.678589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.678589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.937933 (E_RNA) where: Base-Base interactions energy: -307.242 where: short stacking energy: -106.004 Base-Backbone interact. energy: 7.274 local terms energy: -92.970123 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -26.470 Dist. restrs. and SS energy: 6.259 (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: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -576.880809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.880809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.229486 (E_RNA) where: Base-Base interactions energy: -416.405 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.002 local terms energy: -161.569279 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -551.282323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.417105 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.030 local terms energy: -150.601725 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -43.049 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: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -567.544367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.544367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.591986 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -162.984 Base-Backbone interact. energy: -0.010 local terms energy: -160.786890 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -564.461749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.461749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.492788 (E_RNA) where: Base-Base interactions energy: -404.929 where: short stacking energy: -158.292 Base-Backbone interact. energy: 0.451 local terms energy: -160.014663 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -48.242 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: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -546.741086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.741086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.087658 (E_RNA) where: Base-Base interactions energy: -405.145 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.048 local terms energy: -141.909664 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -13.012 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -483.337278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.337278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.216576 (E_RNA) where: Base-Base interactions energy: -357.837 where: short stacking energy: -130.544 Base-Backbone interact. energy: 0.955 local terms energy: -127.334754 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -30.113 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: 7, replica: 6 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -474.638242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.638242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.552331 (E_RNA) where: Base-Base interactions energy: -351.077 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.124 local terms energy: -126.351498 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -460.940263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.940263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.188126 (E_RNA) where: Base-Base interactions energy: -342.644 where: short stacking energy: -130.001 Base-Backbone interact. energy: -0.509 local terms energy: -123.035618 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -474.071669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.071669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.747093 (E_RNA) where: Base-Base interactions energy: -350.214 where: short stacking energy: -135.642 Base-Backbone interact. energy: 2.943 local terms energy: -127.476692 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -34.987 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -359.918843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.918843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.581618 (E_RNA) where: Base-Base interactions energy: -263.056 where: short stacking energy: -99.601 Base-Backbone interact. energy: -0.696 local terms energy: -108.829380 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 12.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -564.258072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.258072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.363198 (E_RNA) where: Base-Base interactions energy: -408.618 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.157 local terms energy: -155.588823 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -44.650 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: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -571.781815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.781815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.948868 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.002 local terms energy: -149.235748 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -567.815262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.815262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.330772 (E_RNA) where: Base-Base interactions energy: -407.686 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.009 local terms energy: -160.636548 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -46.980 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: 2 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -556.502952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.502952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.791053 (E_RNA) where: Base-Base interactions energy: -398.792 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.001 local terms energy: -159.090466 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -556.519165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.519165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.306018 (E_RNA) where: Base-Base interactions energy: -396.492 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.005 local terms energy: -160.809211 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -48.814 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: 90 Temperature: 1.150000 Total energy: -483.618719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.618719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.365938 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -136.259 Base-Backbone interact. energy: -1.355 local terms energy: -122.445102 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -31.607 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: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -466.041172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.041172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.658880 (E_RNA) where: Base-Base interactions energy: -351.562 where: short stacking energy: -126.543 Base-Backbone interact. energy: -0.214 local terms energy: -115.882754 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -467.746264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.746264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.057353 (E_RNA) where: Base-Base interactions energy: -335.220 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.276 local terms energy: -133.561583 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -34.002 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -476.618721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.618721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.184019 (E_RNA) where: Base-Base interactions energy: -335.914 where: short stacking energy: -126.378 Base-Backbone interact. energy: 0.556 local terms energy: -142.157304 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -397.116036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.116036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.014870 (E_RNA) where: Base-Base interactions energy: -276.396 where: short stacking energy: -107.669 Base-Backbone interact. energy: -0.579 local terms energy: -129.039426 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -557.386520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.386520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.103573 (E_RNA) where: Base-Base interactions energy: -397.242 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.820 local terms energy: -160.041160 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -42.728 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: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -567.705533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.862153 (E_RNA) where: Base-Base interactions energy: -405.008 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.218 local terms energy: -162.688156 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -559.576072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.852136 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.420 local terms energy: -153.668907 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -47.671 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: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -553.705041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.705041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.798674 (E_RNA) where: Base-Base interactions energy: -394.034 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.410 local terms energy: -159.355498 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -47.272 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -533.598702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.598702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.729908 (E_RNA) where: Base-Base interactions energy: -388.424 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.015 local terms energy: -145.291451 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -42.582 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: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -496.400539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.400539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.686524 (E_RNA) where: Base-Base interactions energy: -364.149 where: short stacking energy: -135.271 Base-Backbone interact. energy: 1.143 local terms energy: -133.680449 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -40.741 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -491.518544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.518544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.620183 (E_RNA) where: Base-Base interactions energy: -353.799 where: short stacking energy: -129.591 Base-Backbone interact. energy: -1.293 local terms energy: -137.527767 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -38.289 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: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -462.740477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.740477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.268592 (E_RNA) where: Base-Base interactions energy: -340.831 where: short stacking energy: -121.560 Base-Backbone interact. energy: 1.611 local terms energy: -124.048593 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -32.858 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: 91 Temperature: 1.300000 Total energy: -464.097306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.097306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.372163 (E_RNA) where: Base-Base interactions energy: -337.788 where: short stacking energy: -124.948 Base-Backbone interact. energy: -1.160 local terms energy: -126.424876 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -438.700076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.700076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.421659 (E_RNA) where: Base-Base interactions energy: -329.222 where: short stacking energy: -126.078 Base-Backbone interact. energy: -0.564 local terms energy: -112.635610 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 3.722 (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: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -576.084854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.084854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.094278 (E_RNA) where: Base-Base interactions energy: -416.858 where: short stacking energy: -164.676 Base-Backbone interact. energy: -0.673 local terms energy: -158.563654 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -566.433635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.433635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.537065 (E_RNA) where: Base-Base interactions energy: -406.492 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.433 local terms energy: -159.612017 where: bonds (distance) C4'-P energy: -30.332 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.390 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -566.363409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.363409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.784685 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.277 local terms energy: -171.684328 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -553.888886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.888886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.196572 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.102 local terms energy: -152.572314 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -548.430459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.430459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.486147 (E_RNA) where: Base-Base interactions energy: -404.720 where: short stacking energy: -167.296 Base-Backbone interact. energy: -0.018 local terms energy: -145.005180 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -477.025194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.025194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.840875 (E_RNA) where: Base-Base interactions energy: -348.997 where: short stacking energy: -127.502 Base-Backbone interact. energy: 2.208 local terms energy: -132.051439 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -496.756062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.756062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.148342 (E_RNA) where: Base-Base interactions energy: -365.800 where: short stacking energy: -126.688 Base-Backbone interact. energy: 2.244 local terms energy: -133.592700 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -34.913 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: 92 Temperature: 1.250000 Total energy: -461.281114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.281114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.161757 (E_RNA) where: Base-Base interactions energy: -333.321 where: short stacking energy: -127.382 Base-Backbone interact. energy: -0.154 local terms energy: -128.686551 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -480.724244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.724244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.220514 (E_RNA) where: Base-Base interactions energy: -360.336 where: short stacking energy: -138.075 Base-Backbone interact. energy: -0.471 local terms energy: -120.413374 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -38.482 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: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -464.509262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.509262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.338603 (E_RNA) where: Base-Base interactions energy: -339.885 where: short stacking energy: -126.157 Base-Backbone interact. energy: 0.197 local terms energy: -127.650473 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -38.043 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: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -574.050429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.260188 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.210 local terms energy: -155.087437 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -47.701 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: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -571.070104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.070104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.235864 (E_RNA) where: Base-Base interactions energy: -416.091 where: short stacking energy: -161.651 Base-Backbone interact. energy: -0.010 local terms energy: -155.134972 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -45.328 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -547.158050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.158050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.374416 (E_RNA) where: Base-Base interactions energy: -394.492 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.474 local terms energy: -153.408909 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -43.588 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -553.297668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.297668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317342 (E_RNA) where: Base-Base interactions energy: -392.814 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.657 local terms energy: -159.846710 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -550.266021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.266021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.629752 (E_RNA) where: Base-Base interactions energy: -407.211 where: short stacking energy: -159.490 Base-Backbone interact. energy: 0.773 local terms energy: -144.191719 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.769 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: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -503.561646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.561646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.862813 (E_RNA) where: Base-Base interactions energy: -365.967 where: short stacking energy: -145.174 Base-Backbone interact. energy: 2.968 local terms energy: -140.862925 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -37.361 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: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -470.217706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.217706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.468756 (E_RNA) where: Base-Base interactions energy: -346.283 where: short stacking energy: -133.787 Base-Backbone interact. energy: 1.418 local terms energy: -126.604648 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -36.730 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: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -488.349795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.349795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.182694 (E_RNA) where: Base-Base interactions energy: -355.565 where: short stacking energy: -133.993 Base-Backbone interact. energy: -0.077 local terms energy: -133.540745 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -40.625 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -464.834981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.834981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.257973 (E_RNA) where: Base-Base interactions energy: -338.986 where: short stacking energy: -126.802 Base-Backbone interact. energy: -0.676 local terms energy: -127.596695 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -34.027 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: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -448.985522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.985522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.365557 (E_RNA) where: Base-Base interactions energy: -324.992 where: short stacking energy: -119.834 Base-Backbone interact. energy: -0.109 local terms energy: -127.264450 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -35.814 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -574.764819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.764819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.980210 (E_RNA) where: Base-Base interactions energy: -415.950 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.002 local terms energy: -159.027935 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -49.492 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: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -568.921499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327723 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -163.028 Base-Backbone interact. energy: -0.064 local terms energy: -164.865240 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -46.700 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -571.775928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.861833 (E_RNA) where: Base-Base interactions energy: -407.852 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.000 local terms energy: -164.081734 where: bonds (distance) C4'-P energy: -29.590 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -50.942 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -551.337578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.337578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.742845 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.063 local terms energy: -152.186931 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -45.835 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: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -536.313766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.313766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.914694 (E_RNA) where: Base-Base interactions energy: -391.217 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.347 local terms energy: -145.350101 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -487.021577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.021577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.474841 (E_RNA) where: Base-Base interactions energy: -361.288 where: short stacking energy: -132.281 Base-Backbone interact. energy: -1.199 local terms energy: -124.987550 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -36.167 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: 7, replica: 10 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -505.640065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.640065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.101960 (E_RNA) where: Base-Base interactions energy: -368.525 where: short stacking energy: -146.062 Base-Backbone interact. energy: -0.056 local terms energy: -140.043102 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -42.473 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.522 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -464.414301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.414301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.845943 (E_RNA) where: Base-Base interactions energy: -349.153 where: short stacking energy: -133.626 Base-Backbone interact. energy: 1.648 local terms energy: -117.341390 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -34.914 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: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -476.294254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.294254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.916499 (E_RNA) where: Base-Base interactions energy: -347.201 where: short stacking energy: -136.571 Base-Backbone interact. energy: 0.827 local terms energy: -131.543106 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -452.912322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.912322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.080775 (E_RNA) where: Base-Base interactions energy: -340.778 where: short stacking energy: -126.854 Base-Backbone interact. energy: 3.177 local terms energy: -117.479777 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 2.168 (S_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: 95 Temperature: 0.900000 Total energy: -575.130901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.130901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.288976 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.001 local terms energy: -161.389876 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -572.487499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.487499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.668186 (E_RNA) where: Base-Base interactions energy: -416.599 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.000 local terms energy: -157.012569 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -566.068435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.068435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.374268 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.004 local terms energy: -157.715237 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -48.625 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: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -552.657100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.657100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.120983 (E_RNA) where: Base-Base interactions energy: -414.190 where: short stacking energy: -162.399 Base-Backbone interact. energy: -0.249 local terms energy: -138.682328 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -46.164 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: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -546.397734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.397734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.951485 (E_RNA) where: Base-Base interactions energy: -398.456 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.016 local terms energy: -148.479558 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -45.474 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: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -525.350933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.350933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.414447 (E_RNA) where: Base-Base interactions energy: -381.640 where: short stacking energy: -148.189 Base-Backbone interact. energy: -0.049 local terms energy: -143.725549 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -43.032 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -479.999336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.999336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.985090 (E_RNA) where: Base-Base interactions energy: -354.612 where: short stacking energy: -135.040 Base-Backbone interact. energy: 0.935 local terms energy: -128.308517 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -482.394828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.394828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.968230 (E_RNA) where: Base-Base interactions energy: -359.952 where: short stacking energy: -133.942 Base-Backbone interact. energy: 0.531 local terms energy: -123.547464 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -35.453 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: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -452.223693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.223693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.068941 (E_RNA) where: Base-Base interactions energy: -337.124 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.368 local terms energy: -115.577028 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -28.119 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -442.614025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.614025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.359229 (E_RNA) where: Base-Base interactions energy: -343.601 where: short stacking energy: -121.184 Base-Backbone interact. energy: 0.994 local terms energy: -103.752341 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -581.579209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.579209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.130059 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -167.762 Base-Backbone interact. energy: -0.003 local terms energy: -162.278488 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -49.326 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: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -570.036751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.036751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.373386 (E_RNA) where: Base-Base interactions energy: -402.984 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.491 local terms energy: -168.285032 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -548.472496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.472496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.619051 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.006 local terms energy: -144.661501 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.084 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -558.692289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.692289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.766804 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.044 local terms energy: -151.157892 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -46.303 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -539.662374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.662374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.911294 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.050 local terms energy: -139.129323 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -531.760168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.760168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.994700 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -153.478 Base-Backbone interact. energy: -0.391 local terms energy: -139.602958 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -47.081 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -494.592798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.592798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.338012 (E_RNA) where: Base-Base interactions energy: -361.891 where: short stacking energy: -144.989 Base-Backbone interact. energy: -0.931 local terms energy: -132.516209 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -38.046 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -479.818582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.818582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.994276 (E_RNA) where: Base-Base interactions energy: -357.816 where: short stacking energy: -137.016 Base-Backbone interact. energy: 7.728 local terms energy: -130.906123 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 1.176 (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: 96 Temperature: 1.300000 Total energy: -448.810884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.810884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.146085 (E_RNA) where: Base-Base interactions energy: -335.153 where: short stacking energy: -132.636 Base-Backbone interact. energy: 0.994 local terms energy: -116.987310 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -441.642798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.642798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.798791 (E_RNA) where: Base-Base interactions energy: -333.635 where: short stacking energy: -118.582 Base-Backbone interact. energy: -0.344 local terms energy: -108.820394 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -578.929106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.059354 (E_RNA) where: Base-Base interactions energy: -419.235 where: short stacking energy: -166.025 Base-Backbone interact. energy: -0.095 local terms energy: -159.728778 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -49.316 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -574.532850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.532850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.991213 (E_RNA) where: Base-Base interactions energy: -407.144 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.000 local terms energy: -167.914546 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.458 (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: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -560.528227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.528227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.800873 (E_RNA) where: Base-Base interactions energy: -415.232 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.736 local terms energy: -144.833598 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.832 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -541.413869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.413869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.712706 (E_RNA) where: Base-Base interactions energy: -387.602 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.164 local terms energy: -154.873081 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -547.832600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.832600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.854149 (E_RNA) where: Base-Base interactions energy: -393.708 where: short stacking energy: -161.306 Base-Backbone interact. energy: -0.587 local terms energy: -153.559254 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -49.513 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -531.682587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.682587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.370602 (E_RNA) where: Base-Base interactions energy: -383.632 where: short stacking energy: -151.188 Base-Backbone interact. energy: -0.259 local terms energy: -148.976967 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -500.953843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.953843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.330511 (E_RNA) where: Base-Base interactions energy: -369.221 where: short stacking energy: -136.913 Base-Backbone interact. energy: 4.823 local terms energy: -136.932663 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -34.397 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: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -458.573675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.573675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.227536 (E_RNA) where: Base-Base interactions energy: -346.460 where: short stacking energy: -124.942 Base-Backbone interact. energy: 0.337 local terms energy: -116.104525 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -488.288912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.288912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.562888 (E_RNA) where: Base-Base interactions energy: -364.442 where: short stacking energy: -132.000 Base-Backbone interact. energy: 3.867 local terms energy: -128.987604 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 1.274 (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: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -451.658240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.658240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.915771 (E_RNA) where: Base-Base interactions energy: -329.770 where: short stacking energy: -119.886 Base-Backbone interact. energy: -0.578 local terms energy: -121.567801 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -30.003 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -581.814995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.814995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.965392 (E_RNA) where: Base-Base interactions energy: -419.787 where: short stacking energy: -165.514 Base-Backbone interact. energy: -0.005 local terms energy: -162.173058 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.460 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: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -568.541369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.541369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.779929 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.247 local terms energy: -160.593792 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -555.839101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.839101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.194629 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.026 local terms energy: -156.787133 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -46.581 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: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -537.607169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.607169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.794975 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -150.304 Base-Backbone interact. energy: -0.240 local terms energy: -145.061177 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -42.828 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -554.062644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.062644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709871 (E_RNA) where: Base-Base interactions energy: -402.223 where: short stacking energy: -160.648 Base-Backbone interact. energy: -0.523 local terms energy: -151.964016 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -48.411 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -538.114576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.264826 (E_RNA) where: Base-Base interactions energy: -394.780 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.018 local terms energy: -143.466508 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -46.637 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: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -475.971963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.971963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.983151 (E_RNA) where: Base-Base interactions energy: -350.569 where: short stacking energy: -136.543 Base-Backbone interact. energy: -0.803 local terms energy: -125.611257 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 1.011 (S_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: 98 Temperature: 1.250000 Total energy: -477.897442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.897442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.743969 (E_RNA) where: Base-Base interactions energy: -359.352 where: short stacking energy: -130.551 Base-Backbone interact. energy: -0.203 local terms energy: -119.189414 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -35.139 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: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -480.343394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.343394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.837673 (E_RNA) where: Base-Base interactions energy: -353.232 where: short stacking energy: -132.556 Base-Backbone interact. energy: 3.831 local terms energy: -132.437148 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -39.611 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -449.824295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.824295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.447676 (E_RNA) where: Base-Base interactions energy: -331.115 where: short stacking energy: -125.402 Base-Backbone interact. energy: 7.855 local terms energy: -128.643143 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -585.397286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.397286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.657356 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.631 local terms energy: -163.553819 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -48.630 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -563.105325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.105325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.373003 (E_RNA) where: Base-Base interactions energy: -405.991 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.003 local terms energy: -158.149230 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -47.303 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -552.687463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.687463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.052907 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.086 local terms energy: -153.312238 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -45.267 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: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -551.012941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.012941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.667766 (E_RNA) where: Base-Base interactions energy: -395.738 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.395 local terms energy: -155.534498 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -49.134 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -548.917198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.917198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.353484 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -153.392 Base-Backbone interact. energy: -0.123 local terms energy: -155.569860 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -546.228505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.228505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.669143 (E_RNA) where: Base-Base interactions energy: -386.769 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.409 local terms energy: -159.491146 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -44.407 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: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -476.517503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.517503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.479583 (E_RNA) where: Base-Base interactions energy: -350.416 where: short stacking energy: -130.870 Base-Backbone interact. energy: 0.143 local terms energy: -127.207077 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -36.191 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: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -484.216255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.216255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.960029 (E_RNA) where: Base-Base interactions energy: -342.936 where: short stacking energy: -129.554 Base-Backbone interact. energy: -1.097 local terms energy: -140.926418 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -36.756 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: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -459.905450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.905450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.650873 (E_RNA) where: Base-Base interactions energy: -325.910 where: short stacking energy: -120.797 Base-Backbone interact. energy: -0.919 local terms energy: -135.821849 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -439.662776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.662776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.310525 (E_RNA) where: Base-Base interactions energy: -330.957 where: short stacking energy: -119.678 Base-Backbone interact. energy: 0.660 local terms energy: -110.013376 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -30.428 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: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -574.003586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.003586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595533 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.508 local terms energy: -158.556570 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -50.313 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -573.351534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.622547 (E_RNA) where: Base-Base interactions energy: -407.940 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.010 local terms energy: -165.672281 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -48.549 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: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -558.682865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.682865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.774866 (E_RNA) where: Base-Base interactions energy: -406.296 where: short stacking energy: -158.580 Base-Backbone interact. energy: -0.002 local terms energy: -152.476834 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.010 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: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -557.575412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.575412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.811657 (E_RNA) where: Base-Base interactions energy: -396.808 where: short stacking energy: -158.884 Base-Backbone interact. energy: -0.067 local terms energy: -160.937333 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -49.225 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -551.192226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.192226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.274316 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -155.437 Base-Backbone interact. energy: -0.050 local terms energy: -147.053590 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -535.746198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.746198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.187992 (E_RNA) where: Base-Base interactions energy: -388.612 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.001 local terms energy: -147.614017 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -486.749693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.749693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.299362 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -143.463 Base-Backbone interact. energy: 1.264 local terms energy: -115.334870 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -34.112 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: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -465.955936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.955936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.652722 (E_RNA) where: Base-Base interactions energy: -347.116 where: short stacking energy: -128.528 Base-Backbone interact. energy: 1.924 local terms energy: -124.460729 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -35.196 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -457.358088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.358088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.295816 (E_RNA) where: Base-Base interactions energy: -330.924 where: short stacking energy: -122.348 Base-Backbone interact. energy: 4.167 local terms energy: -131.538925 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -31.148 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: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -445.857129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.857129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.923556 (E_RNA) where: Base-Base interactions energy: -338.572 where: short stacking energy: -124.921 Base-Backbone interact. energy: 2.164 local terms energy: -110.515178 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 1.066 (S_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: -575.268156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.268156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.520446 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.046 local terms energy: -160.493874 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.252 (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: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -573.249209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.249209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.600439 (E_RNA) where: Base-Base interactions energy: -411.768 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.051 local terms energy: -161.781999 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -51.433 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: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -572.108667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.108667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.489806 (E_RNA) where: Base-Base interactions energy: -417.821 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.214 local terms energy: -154.454461 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -25.794 tors. eta vs tors. theta energy: -47.460 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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -545.401169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.401169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548616 (E_RNA) where: Base-Base interactions energy: -395.757 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.489 local terms energy: -149.830865 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -554.574546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.785587 (E_RNA) where: Base-Base interactions energy: -404.196 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.000 local terms energy: -150.588786 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -46.817 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -532.858130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.858130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.525617 (E_RNA) where: Base-Base interactions energy: -390.343 where: short stacking energy: -150.139 Base-Backbone interact. energy: -0.054 local terms energy: -143.437713 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -485.187339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.187339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.289696 (E_RNA) where: Base-Base interactions energy: -353.177 where: short stacking energy: -131.308 Base-Backbone interact. energy: -1.030 local terms energy: -132.083175 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -31.782 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -456.426784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.426784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.308912 (E_RNA) where: Base-Base interactions energy: -336.938 where: short stacking energy: -121.887 Base-Backbone interact. energy: 1.491 local terms energy: -121.861937 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -30.851 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -432.420422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.420422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.410709 (E_RNA) where: Base-Base interactions energy: -326.778 where: short stacking energy: -114.848 Base-Backbone interact. energy: 1.425 local terms energy: -111.057773 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -450.288583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.288583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.201961 (E_RNA) where: Base-Base interactions energy: -336.626 where: short stacking energy: -119.716 Base-Backbone interact. energy: -0.382 local terms energy: -114.193991 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -34.491 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: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -578.359515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.359515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.558282 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -163.711 Base-Backbone interact. energy: -0.001 local terms energy: -158.694360 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -51.288 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: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -581.909829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.909829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.969866 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.622 local terms energy: -160.034003 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -565.769462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.769462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.908852 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -160.367 Base-Backbone interact. energy: -0.000 local terms energy: -153.223982 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -47.165 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: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -552.920842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.920842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423705 (E_RNA) where: Base-Base interactions energy: -404.693 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.124 local terms energy: -148.606896 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -43.591 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: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -550.282252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.282252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.924880 (E_RNA) where: Base-Base interactions energy: -404.263 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.004 local terms energy: -146.657104 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -47.067 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: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -538.022688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.022688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.451617 (E_RNA) where: Base-Base interactions energy: -389.931 where: short stacking energy: -154.417 Base-Backbone interact. energy: -0.207 local terms energy: -148.313420 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -48.852 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: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -487.572355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.572355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.998606 (E_RNA) where: Base-Base interactions energy: -358.866 where: short stacking energy: -137.007 Base-Backbone interact. energy: 1.074 local terms energy: -133.206630 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -457.437535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.437535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.476885 (E_RNA) where: Base-Base interactions energy: -338.343 where: short stacking energy: -123.786 Base-Backbone interact. energy: -0.361 local terms energy: -122.773179 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 4.039 (S_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: 102 Temperature: 1.300000 Total energy: -466.670029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.670029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.460329 (E_RNA) where: Base-Base interactions energy: -334.645 where: short stacking energy: -127.923 Base-Backbone interact. energy: -0.329 local terms energy: -132.486995 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -29.322 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -413.848210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.848210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.461626 (E_RNA) where: Base-Base interactions energy: -301.336 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.531 local terms energy: -117.594111 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 5.613 (S_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: 103 Temperature: 0.900000 Total energy: -575.372817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.372817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.533587 (E_RNA) where: Base-Base interactions energy: -417.176 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.188 local terms energy: -158.368052 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -569.616134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.616134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715239 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.002 local terms energy: -159.820977 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -48.931 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: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -559.312923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.312923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.729634 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -150.301 Base-Backbone interact. energy: -0.010 local terms energy: -159.956761 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -46.921 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: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -547.003648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.003648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.107230 (E_RNA) where: Base-Base interactions energy: -401.660 where: short stacking energy: -159.137 Base-Backbone interact. energy: -0.018 local terms energy: -145.428611 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -49.507 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: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -543.929373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.929373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.308648 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.215 local terms energy: -145.322274 where: bonds (distance) C4'-P energy: -19.413 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.167 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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -504.857526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.857526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.932225 (E_RNA) where: Base-Base interactions energy: -370.661 where: short stacking energy: -144.637 Base-Backbone interact. energy: 0.290 local terms energy: -135.561376 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -42.010 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: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -527.330243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.330243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679775 (E_RNA) where: Base-Base interactions energy: -383.205 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.568 local terms energy: -143.906942 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -44.700 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: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -460.884765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.884765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.677537 (E_RNA) where: Base-Base interactions energy: -333.209 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.220 local terms energy: -128.248822 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -35.473 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: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -456.885021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.885021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.199287 (E_RNA) where: Base-Base interactions energy: -332.712 where: short stacking energy: -124.992 Base-Backbone interact. energy: 1.915 local terms energy: -128.945408 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -419.287158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.287158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.818519 (E_RNA) where: Base-Base interactions energy: -303.194 where: short stacking energy: -104.666 Base-Backbone interact. energy: -0.159 local terms energy: -118.466132 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 2.531 (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: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -587.794542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.794542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.926962 (E_RNA) where: Base-Base interactions energy: -423.899 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.240 local terms energy: -164.374347 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -566.818099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.818099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954650 (E_RNA) where: Base-Base interactions energy: -405.017 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.290 local terms energy: -161.647752 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -45.211 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: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -569.264034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.264034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.715839 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.051 local terms energy: -163.136824 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.547 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: 7 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -549.493896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.493896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.883063 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.056 local terms energy: -149.313769 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -46.521 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: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -527.818035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.818035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.291619 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -141.668 Base-Backbone interact. energy: -0.622 local terms energy: -147.281651 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -40.273 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: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -544.152309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.152309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.899503 (E_RNA) where: Base-Base interactions energy: -390.188 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.698 local terms energy: -154.014129 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -52.289 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: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -521.192445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.192445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.392665 (E_RNA) where: Base-Base interactions energy: -384.176 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.002 local terms energy: -137.215305 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -46.440 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: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -463.457864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.457864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.416274 (E_RNA) where: Base-Base interactions energy: -337.100 where: short stacking energy: -121.708 Base-Backbone interact. energy: -0.442 local terms energy: -126.873927 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -31.873 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: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -418.442181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.442181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.001366 (E_RNA) where: Base-Base interactions energy: -310.942 where: short stacking energy: -109.150 Base-Backbone interact. energy: 0.652 local terms energy: -109.710970 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 1.559 (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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -441.531632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.531632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.868130 (E_RNA) where: Base-Base interactions energy: -331.642 where: short stacking energy: -132.662 Base-Backbone interact. energy: 3.137 local terms energy: -118.363315 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 5.336 (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: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -577.338834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.442050 (E_RNA) where: Base-Base interactions energy: -405.866 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.001 local terms energy: -171.574439 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -49.384 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: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -571.046541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.046541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.580668 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.001 local terms energy: -148.065862 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.885 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -564.840370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.945062 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.002 local terms energy: -166.603929 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -47.709 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -558.264339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.264339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.426284 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -166.642 Base-Backbone interact. energy: -0.009 local terms energy: -147.367735 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -523.491937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.491937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.360194 (E_RNA) where: Base-Base interactions energy: -372.322 where: short stacking energy: -145.374 Base-Backbone interact. energy: -1.325 local terms energy: -150.712842 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -528.297692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.297692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.710193 (E_RNA) where: Base-Base interactions energy: -381.537 where: short stacking energy: -148.015 Base-Backbone interact. energy: -0.032 local terms energy: -147.141348 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -45.353 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: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -539.175660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.175660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.516428 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.007 local terms energy: -144.826010 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -48.823 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: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -453.496526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.496526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.527697 (E_RNA) where: Base-Base interactions energy: -328.375 where: short stacking energy: -121.205 Base-Backbone interact. energy: 0.837 local terms energy: -127.989598 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -394.329946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.329946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.721037 (E_RNA) where: Base-Base interactions energy: -288.813 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.489 local terms energy: -107.419224 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 2.391 (S_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: -461.349203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.349203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.817742 (E_RNA) where: Base-Base interactions energy: -350.545 where: short stacking energy: -129.955 Base-Backbone interact. energy: 1.185 local terms energy: -113.457298 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -31.336 Dist. restrs. and SS energy: 1.469 (S_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: 106 Temperature: 0.900000 Total energy: -574.004042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.004042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151929 (E_RNA) where: Base-Base interactions energy: -414.273 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.506 local terms energy: -159.372965 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -45.652 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: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -576.023418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.023418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280291 (E_RNA) where: Base-Base interactions energy: -413.397 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.241 local terms energy: -162.641525 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -51.970 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -566.792299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.177747 (E_RNA) where: Base-Base interactions energy: -405.377 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.001 local terms energy: -162.974856 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -552.730981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.730981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.286347 (E_RNA) where: Base-Base interactions energy: -397.127 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.000 local terms energy: -157.897593 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -533.452678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.452678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846388 (E_RNA) where: Base-Base interactions energy: -390.212 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.016 local terms energy: -143.618354 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -40.515 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: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -509.263460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.263460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.481555 (E_RNA) where: Base-Base interactions energy: -381.778 where: short stacking energy: -135.652 Base-Backbone interact. energy: 1.635 local terms energy: -129.338314 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -36.735 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: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -533.098773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.098773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.512107 (E_RNA) where: Base-Base interactions energy: -393.658 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.002 local terms energy: -139.851731 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -47.300 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: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -461.223188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.223188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.991736 (E_RNA) where: Base-Base interactions energy: -330.915 where: short stacking energy: -128.235 Base-Backbone interact. energy: -0.414 local terms energy: -132.662957 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -467.327908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.327908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.867461 (E_RNA) where: Base-Base interactions energy: -358.265 where: short stacking energy: -134.965 Base-Backbone interact. energy: 1.881 local terms energy: -111.483417 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -34.650 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -392.313452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.768214 (E_RNA) where: Base-Base interactions energy: -284.220 where: short stacking energy: -102.817 Base-Backbone interact. energy: 1.087 local terms energy: -116.413065 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -576.745975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.745975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.008291 (E_RNA) where: Base-Base interactions energy: -407.842 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.000 local terms energy: -169.166477 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -48.790 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -578.535564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.535564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866897 (E_RNA) where: Base-Base interactions energy: -420.984 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.123 local terms energy: -158.457405 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -25.706 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -569.848247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.848247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.006246 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.177 local terms energy: -166.466618 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -563.042520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.042520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.269908 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.125 local terms energy: -158.719850 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -527.821612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.821612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.965081 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.010 local terms energy: -130.681483 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -47.656 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: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -544.084529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.084529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.629687 (E_RNA) where: Base-Base interactions energy: -391.403 where: short stacking energy: -152.332 Base-Backbone interact. energy: -0.001 local terms energy: -153.226241 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -43.742 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -515.094156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.094156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.530584 (E_RNA) where: Base-Base interactions energy: -375.322 where: short stacking energy: -149.238 Base-Backbone interact. energy: 1.168 local terms energy: -141.376549 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -40.204 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: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -469.784330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.784330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.682960 (E_RNA) where: Base-Base interactions energy: -356.508 where: short stacking energy: -129.841 Base-Backbone interact. energy: -0.009 local terms energy: -114.165100 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -461.188452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.188452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.781944 (E_RNA) where: Base-Base interactions energy: -335.377 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.559 local terms energy: -125.846104 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -35.396 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: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -395.287990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.287990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.669764 (E_RNA) where: Base-Base interactions energy: -295.459 where: short stacking energy: -105.958 Base-Backbone interact. energy: 0.079 local terms energy: -102.376444 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -19.577 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -587.134492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.134492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.346073 (E_RNA) where: Base-Base interactions energy: -421.662 where: short stacking energy: -166.865 Base-Backbone interact. energy: -0.915 local terms energy: -164.891056 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -573.844870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.844870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.015931 (E_RNA) where: Base-Base interactions energy: -407.469 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.042 local terms energy: -166.863428 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -50.478 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -564.018157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.018157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.315292 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -161.490 Base-Backbone interact. energy: -0.003 local terms energy: -159.532566 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -47.287 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: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -562.286619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.286619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.424012 (E_RNA) where: Base-Base interactions energy: -411.017 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.043 local terms energy: -151.363575 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -45.883 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: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -540.812456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.812456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.575539 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.048 local terms energy: -140.829751 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 0.763 (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: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -531.317143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.317143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.589795 (E_RNA) where: Base-Base interactions energy: -395.827 where: short stacking energy: -145.979 Base-Backbone interact. energy: -0.105 local terms energy: -135.658214 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -44.860 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: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -506.908368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.908368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.609498 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -142.882 Base-Backbone interact. energy: -0.611 local terms energy: -131.723284 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -37.151 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: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -447.712630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.712630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.814973 (E_RNA) where: Base-Base interactions energy: -335.701 where: short stacking energy: -120.218 Base-Backbone interact. energy: 0.432 local terms energy: -116.546172 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -459.438320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.438320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.994487 (E_RNA) where: Base-Base interactions energy: -336.084 where: short stacking energy: -122.212 Base-Backbone interact. energy: -0.775 local terms energy: -123.134835 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -32.246 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -363.922282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.922282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.550956 (E_RNA) where: Base-Base interactions energy: -270.813 where: short stacking energy: -93.780 Base-Backbone interact. energy: 0.254 local terms energy: -98.991906 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -576.287672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.659529 (E_RNA) where: Base-Base interactions energy: -410.931 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.001 local terms energy: -165.727447 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.218 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: 109 Temperature: 0.950000 Total energy: -579.414161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.414161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835812 (E_RNA) where: Base-Base interactions energy: -416.998 where: short stacking energy: -164.728 Base-Backbone interact. energy: -0.000 local terms energy: -162.837537 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -48.387 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: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -571.595925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.595925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933941 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.001 local terms energy: -162.503378 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -46.735 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: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -565.721133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.721133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804758 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.301 local terms energy: -162.305719 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.831 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: 109 Temperature: 1.100000 Total energy: -551.591871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.591871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.701781 (E_RNA) where: Base-Base interactions energy: -401.246 where: short stacking energy: -154.281 Base-Backbone interact. energy: -0.030 local terms energy: -150.425614 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -46.515 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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -537.702860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.702860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.040176 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.127 local terms energy: -148.999348 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -42.935 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -500.591731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.591731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.796027 (E_RNA) where: Base-Base interactions energy: -364.560 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.100 local terms energy: -137.136062 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -457.108938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.108938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.703393 (E_RNA) where: Base-Base interactions energy: -331.106 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.444 local terms energy: -126.153923 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -30.405 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: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -460.262494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.262494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.064185 (E_RNA) where: Base-Base interactions energy: -351.706 where: short stacking energy: -130.183 Base-Backbone interact. energy: 0.835 local terms energy: -110.193012 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -33.688 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: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -397.765780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.765780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.519013 (E_RNA) where: Base-Base interactions energy: -295.422 where: short stacking energy: -108.702 Base-Backbone interact. energy: 2.139 local terms energy: -107.235691 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -588.919834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.919834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.063270 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.296 local terms energy: -168.798672 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -51.723 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: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -571.267052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.267052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.084725 (E_RNA) where: Base-Base interactions energy: -408.760 where: short stacking energy: -167.955 Base-Backbone interact. energy: -0.681 local terms energy: -162.643691 where: bonds (distance) C4'-P energy: -32.594 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -49.258 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: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -569.639405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.639405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.716210 (E_RNA) where: Base-Base interactions energy: -409.399 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.001 local terms energy: -160.316186 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.932 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: 4, replica: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -563.757920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.757920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.938252 (E_RNA) where: Base-Base interactions energy: -416.849 where: short stacking energy: -157.587 Base-Backbone interact. energy: -0.006 local terms energy: -147.083156 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -47.126 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -538.412043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.412043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.601321 (E_RNA) where: Base-Base interactions energy: -385.437 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.071 local terms energy: -153.093471 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -45.899 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: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -534.998842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.998842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.297667 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.001 local terms energy: -158.820362 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -46.959 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -478.600391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.600391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.972095 (E_RNA) where: Base-Base interactions energy: -349.720 where: short stacking energy: -133.663 Base-Backbone interact. energy: 1.752 local terms energy: -134.004152 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -488.626259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.626259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.618391 (E_RNA) where: Base-Base interactions energy: -361.777 where: short stacking energy: -128.221 Base-Backbone interact. energy: 1.945 local terms energy: -129.786456 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -33.274 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -420.368690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.368690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.130485 (E_RNA) where: Base-Base interactions energy: -306.250 where: short stacking energy: -109.279 Base-Backbone interact. energy: -0.919 local terms energy: -113.960616 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -31.287 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: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -476.780287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.780287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.315990 (E_RNA) where: Base-Base interactions energy: -349.280 where: short stacking energy: -133.360 Base-Backbone interact. energy: 5.959 local terms energy: -133.995395 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -35.830 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: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -580.897796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.897796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127272 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -165.402 Base-Backbone interact. energy: -0.000 local terms energy: -164.598368 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.712 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: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -576.844708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.844708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.995501 (E_RNA) where: Base-Base interactions energy: -414.044 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.175 local terms energy: -162.922159 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -568.081688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.081688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.291152 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.314 local terms energy: -159.831455 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -47.174 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: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -555.109393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.109393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.323426 (E_RNA) where: Base-Base interactions energy: -400.592 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.000 local terms energy: -154.731065 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.796 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: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -540.863337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.863337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.226685 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -150.534 Base-Backbone interact. energy: -0.191 local terms energy: -157.716384 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -535.330817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.330817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.715949 (E_RNA) where: Base-Base interactions energy: -389.251 where: short stacking energy: -150.147 Base-Backbone interact. energy: -0.008 local terms energy: -146.456283 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -43.908 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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -479.428093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.428093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.541897 (E_RNA) where: Base-Base interactions energy: -351.337 where: short stacking energy: -131.710 Base-Backbone interact. energy: 0.581 local terms energy: -133.785775 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -483.174831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.174831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.430089 (E_RNA) where: Base-Base interactions energy: -349.062 where: short stacking energy: -131.036 Base-Backbone interact. energy: -1.683 local terms energy: -132.684854 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -35.805 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: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -475.436429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.436429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.380901 (E_RNA) where: Base-Base interactions energy: -346.036 where: short stacking energy: -126.805 Base-Backbone interact. energy: 0.152 local terms energy: -130.497489 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -34.331 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: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -449.009745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.009745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.588092 (E_RNA) where: Base-Base interactions energy: -342.195 where: short stacking energy: -124.549 Base-Backbone interact. energy: 3.235 local terms energy: -110.627982 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -31.801 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: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -576.900994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.035808 (E_RNA) where: Base-Base interactions energy: -415.180 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.000 local terms energy: -161.855685 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -47.672 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: 112 Temperature: 0.950000 Total energy: -573.639980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.639980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.808363 (E_RNA) where: Base-Base interactions energy: -409.659 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.005 local terms energy: -164.144715 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -49.366 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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -575.305634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.460569 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.243 local terms energy: -164.184883 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -48.467 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -567.131504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.131504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.330437 (E_RNA) where: Base-Base interactions energy: -409.301 where: short stacking energy: -160.116 Base-Backbone interact. energy: -0.088 local terms energy: -157.941571 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -50.504 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -550.614142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.614142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.102808 (E_RNA) where: Base-Base interactions energy: -400.464 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.001 local terms energy: -150.637674 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -44.487 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: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -530.035809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.035809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.227218 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.059 local terms energy: -134.035893 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -489.887034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.887034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.503231 (E_RNA) where: Base-Base interactions energy: -364.862 where: short stacking energy: -132.121 Base-Backbone interact. energy: 4.338 local terms energy: -129.978913 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -34.025 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: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -457.762906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.762906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.646648 (E_RNA) where: Base-Base interactions energy: -351.030 where: short stacking energy: -135.564 Base-Backbone interact. energy: -2.009 local terms energy: -108.607528 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -469.609293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.609293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.167797 (E_RNA) where: Base-Base interactions energy: -351.750 where: short stacking energy: -128.520 Base-Backbone interact. energy: 9.755 local terms energy: -128.752442 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -449.204387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.204387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.464434 (E_RNA) where: Base-Base interactions energy: -339.289 where: short stacking energy: -125.556 Base-Backbone interact. energy: -0.687 local terms energy: -110.488371 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 1.260 (S_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: 113 Temperature: 0.900000 Total energy: -585.313800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.712091 (E_RNA) where: Base-Base interactions energy: -419.508 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.003 local terms energy: -166.201198 where: bonds (distance) C4'-P energy: -33.537 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -49.294 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: 113 Temperature: 0.950000 Total energy: -575.124886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.124886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.173139 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -166.394 Base-Backbone interact. energy: -0.239 local terms energy: -161.466930 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.466 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: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -569.591385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.591385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942544 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.007 local terms energy: -159.481327 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -48.137 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -566.404509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.404509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.687656 (E_RNA) where: Base-Base interactions energy: -401.457 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.070 local terms energy: -165.160225 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -48.260 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: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -549.547639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.547639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.960369 (E_RNA) where: Base-Base interactions energy: -392.789 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.004 local terms energy: -157.486211 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -519.324938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.324938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.753451 (E_RNA) where: Base-Base interactions energy: -371.613 where: short stacking energy: -134.602 Base-Backbone interact. energy: -0.020 local terms energy: -148.120087 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -42.145 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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -485.311719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.311719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.525425 (E_RNA) where: Base-Base interactions energy: -345.625 where: short stacking energy: -131.072 Base-Backbone interact. energy: 1.318 local terms energy: -141.218342 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -36.611 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -481.075725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.075725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.079034 (E_RNA) where: Base-Base interactions energy: -355.962 where: short stacking energy: -140.213 Base-Backbone interact. energy: -0.292 local terms energy: -125.824756 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -36.991 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: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -454.198686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.198686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.353662 (E_RNA) where: Base-Base interactions energy: -344.311 where: short stacking energy: -131.355 Base-Backbone interact. energy: 5.100 local terms energy: -117.663317 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -426.404232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.404232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.455361 (E_RNA) where: Base-Base interactions energy: -311.046 where: short stacking energy: -114.196 Base-Backbone interact. energy: -0.497 local terms energy: -116.912418 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -31.322 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -570.137358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.137358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.210492 (E_RNA) where: Base-Base interactions energy: -406.240 where: short stacking energy: -158.541 Base-Backbone interact. energy: -0.076 local terms energy: -163.894964 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -47.083 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: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -565.725894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.725894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.033869 (E_RNA) where: Base-Base interactions energy: -405.010 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.002 local terms energy: -161.148507 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -568.935871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.935871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.465382 (E_RNA) where: Base-Base interactions energy: -405.477 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.160 local terms energy: -164.645045 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -556.821481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.821481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.007331 (E_RNA) where: Base-Base interactions energy: -400.773 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.043 local terms energy: -156.192090 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -46.167 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: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -524.777469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.777469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.928091 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -149.284 Base-Backbone interact. energy: -0.035 local terms energy: -136.937677 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -41.000 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: 6, replica: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -546.659720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.659720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.778161 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.068 local terms energy: -138.086473 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -43.736 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: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -484.677933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.677933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.946007 (E_RNA) where: Base-Base interactions energy: -356.843 where: short stacking energy: -133.698 Base-Backbone interact. energy: -1.812 local terms energy: -126.290849 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -33.043 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: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -480.703585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.703585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.431685 (E_RNA) where: Base-Base interactions energy: -356.452 where: short stacking energy: -135.038 Base-Backbone interact. energy: -0.675 local terms energy: -125.304166 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -34.872 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: 114 Temperature: 1.300000 Total energy: -433.894303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.894303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.683532 (E_RNA) where: Base-Base interactions energy: -323.758 where: short stacking energy: -122.264 Base-Backbone interact. energy: 2.148 local terms energy: -120.073555 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -449.244180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.244180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.859978 (E_RNA) where: Base-Base interactions energy: -331.526 where: short stacking energy: -121.712 Base-Backbone interact. energy: -0.048 local terms energy: -121.286208 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -574.497531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.656140 (E_RNA) where: Base-Base interactions energy: -409.562 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.562 local terms energy: -164.532282 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -49.852 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: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -567.938758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.938758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118768 (E_RNA) where: Base-Base interactions energy: -411.685 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.122 local terms energy: -157.697466 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -557.228004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.228004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.368674 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -159.693 Base-Backbone interact. energy: -0.002 local terms energy: -151.661070 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -537.927506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.927506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.092663 (E_RNA) where: Base-Base interactions energy: -397.510 where: short stacking energy: -152.143 Base-Backbone interact. energy: -0.189 local terms energy: -140.393453 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -42.139 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: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -537.039495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.039495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.286671 (E_RNA) where: Base-Base interactions energy: -397.931 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.003 local terms energy: -139.352924 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -45.883 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: 6, replica: 2 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -532.995481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.995481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.292823 (E_RNA) where: Base-Base interactions energy: -386.520 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.231 local terms energy: -146.541608 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -44.641 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -476.797662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.797662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.371402 (E_RNA) where: Base-Base interactions energy: -350.032 where: short stacking energy: -123.823 Base-Backbone interact. energy: 1.039 local terms energy: -128.379082 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -30.876 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -473.882078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.882078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.271735 (E_RNA) where: Base-Base interactions energy: -347.232 where: short stacking energy: -122.462 Base-Backbone interact. energy: 0.628 local terms energy: -127.667717 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -34.987 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: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -442.519524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.519524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.221761 (E_RNA) where: Base-Base interactions energy: -315.566 where: short stacking energy: -111.168 Base-Backbone interact. energy: -0.154 local terms energy: -128.501918 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -419.174067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.174067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.512536 (E_RNA) where: Base-Base interactions energy: -299.056 where: short stacking energy: -115.899 Base-Backbone interact. energy: 0.199 local terms energy: -130.346886 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 8.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -584.381414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.381414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611666 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -168.618 Base-Backbone interact. energy: -0.021 local terms energy: -165.321960 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -52.554 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: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -573.787488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.787488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.812454 (E_RNA) where: Base-Base interactions energy: -411.463 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.275 local terms energy: -162.074354 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.025 (S_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: 116 Temperature: 1.000000 Total energy: -568.987480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.987480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.191019 (E_RNA) where: Base-Base interactions energy: -404.968 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.042 local terms energy: -165.280152 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -540.207911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.207911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.494668 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.404 local terms energy: -140.209858 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -41.751 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: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -533.463396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.463396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.765392 (E_RNA) where: Base-Base interactions energy: -378.816 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.008 local terms energy: -154.941225 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -46.941 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: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -537.978027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.118350 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.159 local terms energy: -142.643542 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -473.264149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.264149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.828373 (E_RNA) where: Base-Base interactions energy: -354.318 where: short stacking energy: -132.270 Base-Backbone interact. energy: -0.233 local terms energy: -119.277519 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -34.669 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: 116 Temperature: 1.250000 Total energy: -470.063751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.063751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.239164 (E_RNA) where: Base-Base interactions energy: -360.251 where: short stacking energy: -135.385 Base-Backbone interact. energy: -1.399 local terms energy: -110.589827 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 2.175 (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: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -462.348252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.348252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.643471 (E_RNA) where: Base-Base interactions energy: -342.548 where: short stacking energy: -126.123 Base-Backbone interact. energy: 3.194 local terms energy: -126.289098 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 3.295 (S_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: 116 Temperature: 1.350000 Total energy: -425.279248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.279248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.089571 (E_RNA) where: Base-Base interactions energy: -319.305 where: short stacking energy: -115.909 Base-Backbone interact. energy: 1.203 local terms energy: -108.987762 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -26.128 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -586.136525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.136525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.325168 (E_RNA) where: Base-Base interactions energy: -420.945 where: short stacking energy: -168.820 Base-Backbone interact. energy: -0.004 local terms energy: -166.224000 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -571.865246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.865246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.977012 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.000 local terms energy: -158.803123 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -47.745 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -563.809857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.809857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.046499 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.887 local terms energy: -160.664879 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -50.946 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -546.569688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.569688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.754798 (E_RNA) where: Base-Base interactions energy: -396.687 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.001 local terms energy: -150.067212 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -47.870 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: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -540.291269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.291269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352526 (E_RNA) where: Base-Base interactions energy: -394.735 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.003 local terms energy: -145.626642 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -541.431727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.431727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.031468 (E_RNA) where: Base-Base interactions energy: -389.726 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.283 local terms energy: -152.022075 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -44.842 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: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -484.034531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.034531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.397937 (E_RNA) where: Base-Base interactions energy: -360.325 where: short stacking energy: -128.229 Base-Backbone interact. energy: 5.342 local terms energy: -129.414552 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -35.158 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -466.815193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.815193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.529615 (E_RNA) where: Base-Base interactions energy: -343.594 where: short stacking energy: -126.302 Base-Backbone interact. energy: -0.694 local terms energy: -123.241587 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -444.118999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.118999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.016824 (E_RNA) where: Base-Base interactions energy: -332.448 where: short stacking energy: -122.330 Base-Backbone interact. energy: 1.728 local terms energy: -118.297764 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 4.898 (S_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: -443.512544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.512544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.620660 (E_RNA) where: Base-Base interactions energy: -321.869 where: short stacking energy: -123.486 Base-Backbone interact. energy: 2.578 local terms energy: -126.411860 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -576.937961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.937961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.188384 (E_RNA) where: Base-Base interactions energy: -420.784 where: short stacking energy: -167.911 Base-Backbone interact. energy: -0.008 local terms energy: -156.396466 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.497 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: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -570.859482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.859482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192720 (E_RNA) where: Base-Base interactions energy: -412.269 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.000 local terms energy: -159.285778 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -564.512940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.582558 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.003 local terms energy: -153.227019 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -48.429 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: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -555.617800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.617800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.690788 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -157.382 Base-Backbone interact. energy: -0.093 local terms energy: -147.324832 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -47.601 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -549.484673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.955475 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.002 local terms energy: -153.514878 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -47.974 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: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -526.556970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.556970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.890451 (E_RNA) where: Base-Base interactions energy: -389.320 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.017 local terms energy: -137.554112 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -42.229 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -484.939940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.939940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.707954 (E_RNA) where: Base-Base interactions energy: -348.508 where: short stacking energy: -129.021 Base-Backbone interact. energy: 0.250 local terms energy: -137.450270 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -460.518324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.518324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.828277 (E_RNA) where: Base-Base interactions energy: -346.908 where: short stacking energy: -127.794 Base-Backbone interact. energy: 2.652 local terms energy: -116.571897 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -31.634 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: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -449.219275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.219275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.858183 (E_RNA) where: Base-Base interactions energy: -327.545 where: short stacking energy: -132.365 Base-Backbone interact. energy: 3.721 local terms energy: -130.075138 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -428.900745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.900745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.793456 (E_RNA) where: Base-Base interactions energy: -318.660 where: short stacking energy: -116.380 Base-Backbone interact. energy: 2.630 local terms energy: -117.763706 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -32.195 Dist. restrs. and SS energy: 4.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -585.502444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.502444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.614834 (E_RNA) where: Base-Base interactions energy: -419.475 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.333 local terms energy: -166.029862 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.112 (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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -568.440537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.754671 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -164.909 Base-Backbone interact. energy: -0.008 local terms energy: -159.388338 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -49.841 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -566.103218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.103218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.687686 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.164 local terms energy: -160.780232 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -48.237 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: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -545.863212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.863212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.050412 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.156 local terms energy: -149.709856 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -44.360 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: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -554.508165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.508165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.992160 (E_RNA) where: Base-Base interactions energy: -401.261 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.125 local terms energy: -153.606460 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -45.949 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: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -524.744875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.744875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.315589 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -150.728 Base-Backbone interact. energy: 0.624 local terms energy: -146.672803 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -496.716064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.716064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.970542 (E_RNA) where: Base-Base interactions energy: -367.041 where: short stacking energy: -136.716 Base-Backbone interact. energy: -0.667 local terms energy: -129.263503 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -37.780 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: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -480.722724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.722724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.439023 (E_RNA) where: Base-Base interactions energy: -353.856 where: short stacking energy: -134.566 Base-Backbone interact. energy: -0.359 local terms energy: -127.629288 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -462.717711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.717711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.293723 (E_RNA) where: Base-Base interactions energy: -333.570 where: short stacking energy: -123.158 Base-Backbone interact. energy: -0.840 local terms energy: -128.883573 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -28.911 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: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -435.530061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.530061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.801011 (E_RNA) where: Base-Base interactions energy: -325.672 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.840 local terms energy: -111.551291 where: bonds (distance) C4'-P energy: -10.572 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -580.462812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.462812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.706482 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.002 local terms energy: -168.245283 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -565.313612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.313612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.694803 (E_RNA) where: Base-Base interactions energy: -407.810 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.002 local terms energy: -158.133554 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -554.730939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.730939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.461309 (E_RNA) where: Base-Base interactions energy: -400.541 where: short stacking energy: -159.296 Base-Backbone interact. energy: -0.282 local terms energy: -155.002837 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -566.129540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.129540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.671011 (E_RNA) where: Base-Base interactions energy: -409.548 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.004 local terms energy: -158.353198 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -522.542361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.542361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.833437 (E_RNA) where: Base-Base interactions energy: -380.289 where: short stacking energy: -143.609 Base-Backbone interact. energy: -0.336 local terms energy: -142.208493 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -43.228 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: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -546.481503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.481503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.687713 (E_RNA) where: Base-Base interactions energy: -401.182 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.005 local terms energy: -146.138513 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -46.743 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -473.856811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.856811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.653466 (E_RNA) where: Base-Base interactions energy: -347.027 where: short stacking energy: -136.782 Base-Backbone interact. energy: 0.918 local terms energy: -130.650835 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 2.797 (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: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -462.629703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.629703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.537845 (E_RNA) where: Base-Base interactions energy: -348.492 where: short stacking energy: -130.825 Base-Backbone interact. energy: 2.412 local terms energy: -117.457278 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -28.759 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: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -452.959085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.959085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.894773 (E_RNA) where: Base-Base interactions energy: -324.487 where: short stacking energy: -124.889 Base-Backbone interact. energy: -1.191 local terms energy: -129.632928 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -441.240885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.240885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.287113 (E_RNA) where: Base-Base interactions energy: -321.079 where: short stacking energy: -124.323 Base-Backbone interact. energy: -1.077 local terms energy: -121.131335 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -11.685 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -577.355996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.355996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.663132 (E_RNA) where: Base-Base interactions energy: -416.281 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.002 local terms energy: -163.051764 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -576.881939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.881939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.971247 (E_RNA) where: Base-Base interactions energy: -414.590 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.313 local terms energy: -162.372467 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -556.708394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.708394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.929419 (E_RNA) where: Base-Base interactions energy: -397.958 where: short stacking energy: -156.251 Base-Backbone interact. energy: -0.202 local terms energy: -158.939831 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -551.738552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.738552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.046715 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.013 local terms energy: -157.501669 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -42.797 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -536.184941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.184941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.373165 (E_RNA) where: Base-Base interactions energy: -391.324 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.035 local terms energy: -145.014639 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -45.512 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: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -530.800774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.800774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.551612 (E_RNA) where: Base-Base interactions energy: -385.097 where: short stacking energy: -146.288 Base-Backbone interact. energy: 0.556 local terms energy: -147.010941 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -41.903 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: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -471.049523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.049523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.718543 (E_RNA) where: Base-Base interactions energy: -346.007 where: short stacking energy: -133.447 Base-Backbone interact. energy: 0.884 local terms energy: -126.595314 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -33.319 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: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -472.380191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.380191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.384359 (E_RNA) where: Base-Base interactions energy: -359.456 where: short stacking energy: -137.366 Base-Backbone interact. energy: -1.006 local terms energy: -114.399932 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -466.284583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.284583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.009662 (E_RNA) where: Base-Base interactions energy: -346.470 where: short stacking energy: -129.709 Base-Backbone interact. energy: -0.771 local terms energy: -121.768781 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. 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: -440.682533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.682533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.869322 (E_RNA) where: Base-Base interactions energy: -328.857 where: short stacking energy: -122.882 Base-Backbone interact. energy: 2.988 local terms energy: -115.999668 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -587.970812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.970812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071083 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -169.573 Base-Backbone interact. energy: -0.042 local terms energy: -163.587331 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -571.212555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.212555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383057 (E_RNA) where: Base-Base interactions energy: -410.122 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.864 local terms energy: -160.397352 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -46.193 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: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -571.797605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.797605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.138768 (E_RNA) where: Base-Base interactions energy: -418.321 where: short stacking energy: -170.405 Base-Backbone interact. energy: -0.052 local terms energy: -153.765382 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.228 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -548.538991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.909002 (E_RNA) where: Base-Base interactions energy: -397.998 where: short stacking energy: -157.464 Base-Backbone interact. energy: -0.201 local terms energy: -150.709528 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.314 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: 5, replica: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -554.524743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.524743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.638821 (E_RNA) where: Base-Base interactions energy: -407.307 where: short stacking energy: -162.736 Base-Backbone interact. energy: -0.089 local terms energy: -148.603528 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -526.547159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.547159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.370279 (E_RNA) where: Base-Base interactions energy: -375.653 where: short stacking energy: -142.421 Base-Backbone interact. energy: -0.019 local terms energy: -151.698503 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -45.100 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -479.994789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.994789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.795438 (E_RNA) where: Base-Base interactions energy: -351.745 where: short stacking energy: -132.301 Base-Backbone interact. energy: -0.374 local terms energy: -131.314270 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -489.337691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.337691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542192 (E_RNA) where: Base-Base interactions energy: -363.101 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.295 local terms energy: -127.172308 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -428.160826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.160826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.416091 (E_RNA) where: Base-Base interactions energy: -317.178 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.482 local terms energy: -117.756423 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 7.255 (S_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: 122 Temperature: 1.350000 Total energy: -459.944168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.944168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.121655 (E_RNA) where: Base-Base interactions energy: -338.988 where: short stacking energy: -126.253 Base-Backbone interact. energy: 0.256 local terms energy: -122.389110 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -583.141082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.141082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.267556 (E_RNA) where: Base-Base interactions energy: -420.791 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.312 local terms energy: -163.340660 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -37.202 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -577.216068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.216068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369813 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.048 local terms energy: -163.234511 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -50.761 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: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -562.075379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.075379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.130187 (E_RNA) where: Base-Base interactions energy: -406.048 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.009 local terms energy: -156.073065 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -44.255 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: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -558.922634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.922634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.142198 (E_RNA) where: Base-Base interactions energy: -411.265 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.008 local terms energy: -147.940877 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.220 (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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -551.884009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.884009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.096682 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.013 local terms energy: -153.816326 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -48.653 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: 123 Temperature: 1.150000 Total energy: -535.369495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.369495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.599430 (E_RNA) where: Base-Base interactions energy: -390.554 where: short stacking energy: -152.983 Base-Backbone interact. energy: -0.004 local terms energy: -145.153322 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -470.347197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.347197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.760668 (E_RNA) where: Base-Base interactions energy: -350.191 where: short stacking energy: -139.224 Base-Backbone interact. energy: -0.133 local terms energy: -122.436633 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 2.413 (S_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: 123 Temperature: 1.250000 Total energy: -467.416188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.416188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.445657 (E_RNA) where: Base-Base interactions energy: -344.489 where: short stacking energy: -127.014 Base-Backbone interact. energy: -1.457 local terms energy: -125.499875 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -469.865493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.865493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.804470 (E_RNA) where: Base-Base interactions energy: -349.838 where: short stacking energy: -125.525 Base-Backbone interact. energy: 3.271 local terms energy: -124.237325 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.939 (S_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: 123 Temperature: 1.350000 Total energy: -449.249724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.249724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.855041 (E_RNA) where: Base-Base interactions energy: -326.466 where: short stacking energy: -125.541 Base-Backbone interact. energy: 3.208 local terms energy: -129.597399 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 3.605 (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: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -576.116502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.116502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.286758 (E_RNA) where: Base-Base interactions energy: -417.270 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.001 local terms energy: -159.015323 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -48.767 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -571.055467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.055467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.158275 (E_RNA) where: Base-Base interactions energy: -408.382 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.000 local terms energy: -162.776268 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -52.413 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -568.529786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.529786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.681745 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.055 local terms energy: -157.035921 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.870 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: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -557.904911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.904911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.061714 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.569 local terms energy: -158.746010 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -46.058 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -552.910840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.910840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098928 (E_RNA) where: Base-Base interactions energy: -409.059 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.004 local terms energy: -144.036428 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -47.513 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: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -539.336454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.336454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.686977 (E_RNA) where: Base-Base interactions energy: -386.213 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.002 local terms energy: -153.472054 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -44.350 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: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -460.454023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.454023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.325454 (E_RNA) where: Base-Base interactions energy: -337.141 where: short stacking energy: -127.670 Base-Backbone interact. energy: -0.194 local terms energy: -124.040183 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -35.122 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -469.975469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.975469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.412312 (E_RNA) where: Base-Base interactions energy: -339.091 where: short stacking energy: -126.646 Base-Backbone interact. energy: 1.497 local terms energy: -132.818144 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -34.197 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: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -461.824625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.824625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.435695 (E_RNA) where: Base-Base interactions energy: -333.277 where: short stacking energy: -119.724 Base-Backbone interact. energy: 1.148 local terms energy: -130.307481 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -32.074 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: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -437.794279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.794279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.082415 (E_RNA) where: Base-Base interactions energy: -333.423 where: short stacking energy: -125.542 Base-Backbone interact. energy: -1.070 local terms energy: -105.760612 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -582.011314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.011314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706401 (E_RNA) where: Base-Base interactions energy: -417.163 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.001 local terms energy: -165.542478 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -47.482 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: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -568.300070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.300070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.595577 (E_RNA) where: Base-Base interactions energy: -413.255 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.294 local terms energy: -155.046597 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -49.153 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: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -568.894100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.894100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.978157 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.625 local terms energy: -160.337060 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.933 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: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -566.454042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.454042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.714836 (E_RNA) where: Base-Base interactions energy: -411.203 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.576 local terms energy: -154.935980 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -49.212 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: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -553.100845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.100845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.747573 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -161.926 Base-Backbone interact. energy: -0.000 local terms energy: -153.689377 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -483.753285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.753285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.610645 (E_RNA) where: Base-Base interactions energy: -361.021 where: short stacking energy: -135.586 Base-Backbone interact. energy: 1.075 local terms energy: -129.664883 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -541.571362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.571362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.970399 (E_RNA) where: Base-Base interactions energy: -393.044 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.354 local terms energy: -148.572372 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -46.460 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: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -459.641576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.641576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.848470 (E_RNA) where: Base-Base interactions energy: -347.728 where: short stacking energy: -128.148 Base-Backbone interact. energy: 1.844 local terms energy: -113.964775 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -32.929 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: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -452.358955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.358955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.646771 (E_RNA) where: Base-Base interactions energy: -328.465 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.940 local terms energy: -125.241806 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -451.048099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.048099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.000045 (E_RNA) where: Base-Base interactions energy: -326.752 where: short stacking energy: -108.798 Base-Backbone interact. energy: -0.339 local terms energy: -125.909695 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 1.952 (S_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: 126 Temperature: 0.900000 Total energy: -579.636102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.636102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.023560 (E_RNA) where: Base-Base interactions energy: -416.792 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.674 local terms energy: -162.556590 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -48.835 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: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -573.154208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.154208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.473505 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -164.393 Base-Backbone interact. energy: -0.004 local terms energy: -158.631845 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -29.588 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -566.792032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.086217 (E_RNA) where: Base-Base interactions energy: -401.843 where: short stacking energy: -161.293 Base-Backbone interact. energy: -0.159 local terms energy: -165.084553 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -48.405 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -568.172689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.172689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.220460 (E_RNA) where: Base-Base interactions energy: -407.727 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.159 local terms energy: -160.335097 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -46.311 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: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -552.215588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.215588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.332716 (E_RNA) where: Base-Base interactions energy: -397.610 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.587 local terms energy: -154.135474 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -44.220 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -477.788435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.788435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.477144 (E_RNA) where: Base-Base interactions energy: -347.896 where: short stacking energy: -135.562 Base-Backbone interact. energy: 0.724 local terms energy: -131.304963 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -31.899 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: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -522.812815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.812815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.240402 (E_RNA) where: Base-Base interactions energy: -384.167 where: short stacking energy: -149.072 Base-Backbone interact. energy: -0.632 local terms energy: -139.053839 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -466.642394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.642394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.340773 (E_RNA) where: Base-Base interactions energy: -338.412 where: short stacking energy: -124.508 Base-Backbone interact. energy: -1.549 local terms energy: -130.395536 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -456.329489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.329489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.155360 (E_RNA) where: Base-Base interactions energy: -324.779 where: short stacking energy: -121.986 Base-Backbone interact. energy: -1.011 local terms energy: -132.365532 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 1.826 (S_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: 126 Temperature: 1.350000 Total energy: -461.921639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.921639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.012403 (E_RNA) where: Base-Base interactions energy: -331.184 where: short stacking energy: -128.909 Base-Backbone interact. energy: -0.145 local terms energy: -133.683176 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 3.091 (S_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: 127 Temperature: 0.900000 Total energy: -588.580176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.580176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721857 (E_RNA) where: Base-Base interactions energy: -418.020 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.012 local terms energy: -170.688936 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -48.148 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -583.593957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.593957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.789257 (E_RNA) where: Base-Base interactions energy: -415.153 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.001 local terms energy: -168.635262 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -49.842 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: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -565.529501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.529501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.872231 (E_RNA) where: Base-Base interactions energy: -407.218 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.002 local terms energy: -158.730007 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -562.185037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.185037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.544879 (E_RNA) where: Base-Base interactions energy: -399.913 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.027 local terms energy: -162.605359 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -36.403 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -46.809 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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -550.796674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.796674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.917789 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -151.223 Base-Backbone interact. energy: -0.579 local terms energy: -149.954869 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -550.431554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.431554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.107514 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.005 local terms energy: -157.193240 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -483.792376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.792376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.394672 (E_RNA) where: Base-Base interactions energy: -360.628 where: short stacking energy: -139.735 Base-Backbone interact. energy: 1.619 local terms energy: -129.566643 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -464.070867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.070867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.051488 (E_RNA) where: Base-Base interactions energy: -337.206 where: short stacking energy: -126.869 Base-Backbone interact. energy: -0.283 local terms energy: -130.562975 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -33.046 Dist. restrs. and SS energy: 3.981 (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: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -457.111624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.111624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.387392 (E_RNA) where: Base-Base interactions energy: -342.504 where: short stacking energy: -123.610 Base-Backbone interact. energy: 0.387 local terms energy: -119.203486 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -37.087 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -449.149463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.149463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.124534 (E_RNA) where: Base-Base interactions energy: -323.443 where: short stacking energy: -118.478 Base-Backbone interact. energy: 0.393 local terms energy: -130.074016 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -40.085 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: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -589.304416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.304416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.383036 (E_RNA) where: Base-Base interactions energy: -420.262 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.003 local terms energy: -171.801000 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -579.412520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.412520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.591821 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.477 local terms energy: -161.677194 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -569.458135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.458135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.808846 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -165.077 Base-Backbone interact. energy: -0.435 local terms energy: -149.819456 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -44.992 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -569.467643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.467643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.601913 (E_RNA) where: Base-Base interactions energy: -412.249 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.000 local terms energy: -158.268363 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.134 (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: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -545.261237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.481708 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.128 local terms energy: -143.847477 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -45.190 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -541.901162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.901162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.637947 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -162.381 Base-Backbone interact. energy: -0.580 local terms energy: -153.106008 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -496.183915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.183915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.933711 (E_RNA) where: Base-Base interactions energy: -360.518 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.147 local terms energy: -136.268677 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -36.871 Dist. restrs. and SS energy: 0.750 (S_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: 128 Temperature: 1.250000 Total energy: -455.389961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.389961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.722997 (E_RNA) where: Base-Base interactions energy: -340.373 where: short stacking energy: -125.502 Base-Backbone interact. energy: -0.463 local terms energy: -116.887494 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 2.333 (S_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: 128 Temperature: 1.300000 Total energy: -448.429100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.429100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.494259 (E_RNA) where: Base-Base interactions energy: -332.710 where: short stacking energy: -123.323 Base-Backbone interact. energy: 0.881 local terms energy: -119.666207 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -32.288 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -430.530351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.530351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.555038 (E_RNA) where: Base-Base interactions energy: -315.413 where: short stacking energy: -110.951 Base-Backbone interact. energy: -0.697 local terms energy: -115.445101 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -28.025 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: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -576.082877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.082877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.145490 (E_RNA) where: Base-Base interactions energy: -417.755 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.002 local terms energy: -161.456179 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -579.487163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.487163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.610669 (E_RNA) where: Base-Base interactions energy: -418.317 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.042 local terms energy: -161.251942 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -48.622 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -562.183032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.183032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.672476 (E_RNA) where: Base-Base interactions energy: -405.053 where: short stacking energy: -166.190 Base-Backbone interact. energy: -0.005 local terms energy: -157.982143 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -553.184254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.184254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.043119 (E_RNA) where: Base-Base interactions energy: -401.013 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.001 local terms energy: -153.028872 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -47.722 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: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -548.833633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.992992 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.723 local terms energy: -146.389768 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -42.598 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: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -548.921811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.921811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.030744 (E_RNA) where: Base-Base interactions energy: -392.300 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.001 local terms energy: -156.729032 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -47.188 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: 129 Temperature: 1.200000 Total energy: -484.792584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.792584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.412939 (E_RNA) where: Base-Base interactions energy: -354.134 where: short stacking energy: -133.074 Base-Backbone interact. energy: 0.301 local terms energy: -136.580571 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -467.400536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.400536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.383844 (E_RNA) where: Base-Base interactions energy: -352.652 where: short stacking energy: -125.720 Base-Backbone interact. energy: 7.167 local terms energy: -122.899028 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -33.164 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -461.702854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.702854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.024954 (E_RNA) where: Base-Base interactions energy: -349.359 where: short stacking energy: -136.619 Base-Backbone interact. energy: -0.145 local terms energy: -117.520847 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -412.898271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.898271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.873285 (E_RNA) where: Base-Base interactions energy: -297.371 where: short stacking energy: -116.027 Base-Backbone interact. energy: 0.284 local terms energy: -119.785878 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -34.270 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: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -581.332684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.332684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826178 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -165.289 Base-Backbone interact. energy: -0.001 local terms energy: -170.219357 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -47.941 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: 2, replica: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -575.626915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.720076 (E_RNA) where: Base-Base interactions energy: -415.910 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.285 local terms energy: -159.750959 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -564.520370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.707843 (E_RNA) where: Base-Base interactions energy: -412.068 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.325 local terms energy: -154.260415 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -26.806 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -546.389733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.389733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.823401 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.009 local terms energy: -158.969867 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -44.321 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: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -552.452818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.452818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.508581 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.021 local terms energy: -144.114915 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -553.628981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.628981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.780560 (E_RNA) where: Base-Base interactions energy: -395.323 where: short stacking energy: -153.763 Base-Backbone interact. energy: -0.006 local terms energy: -158.451390 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -45.621 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -478.642054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.642054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.371115 (E_RNA) where: Base-Base interactions energy: -344.320 where: short stacking energy: -121.684 Base-Backbone interact. energy: 0.697 local terms energy: -135.747427 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -34.470 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: 8, replica: 4 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -483.299140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.299140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.146843 (E_RNA) where: Base-Base interactions energy: -361.558 where: short stacking energy: -137.295 Base-Backbone interact. energy: -1.102 local terms energy: -121.487460 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -38.807 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: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -471.942293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.942293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.588605 (E_RNA) where: Base-Base interactions energy: -357.505 where: short stacking energy: -132.794 Base-Backbone interact. energy: 0.829 local terms energy: -119.701894 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -418.643234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.643234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.778435 (E_RNA) where: Base-Base interactions energy: -294.948 where: short stacking energy: -108.230 Base-Backbone interact. energy: -0.507 local terms energy: -126.322465 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -29.920 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -580.687453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.838426 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -166.053 Base-Backbone interact. energy: -0.002 local terms energy: -165.944222 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -50.001 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: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -565.913031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.913031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.126120 (E_RNA) where: Base-Base interactions energy: -406.289 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.122 local terms energy: -159.714644 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.548 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -559.786437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.786437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.025821 (E_RNA) where: Base-Base interactions energy: -407.033 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.006 local terms energy: -153.275533 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.239 (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: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -563.965079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.965079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.190576 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -160.823 Base-Backbone interact. energy: 0.474 local terms energy: -161.873068 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -34.012 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -47.779 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: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -548.446727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.446727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.096034 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.000 local terms energy: -149.562577 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -46.160 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: 6, replica: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -538.080263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.080263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.748992 (E_RNA) where: Base-Base interactions energy: -390.398 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.002 local terms energy: -148.349331 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -46.158 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: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -482.069390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.069390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.769318 (E_RNA) where: Base-Base interactions energy: -352.271 where: short stacking energy: -132.047 Base-Backbone interact. energy: 0.114 local terms energy: -130.613195 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -35.819 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: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -491.505952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.505952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.835064 (E_RNA) where: Base-Base interactions energy: -369.632 where: short stacking energy: -134.805 Base-Backbone interact. energy: -0.138 local terms energy: -123.247912 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -442.724391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.724391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.428447 (E_RNA) where: Base-Base interactions energy: -335.908 where: short stacking energy: -117.701 Base-Backbone interact. energy: 5.381 local terms energy: -117.902039 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -427.259102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.259102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.877472 (E_RNA) where: Base-Base interactions energy: -315.805 where: short stacking energy: -120.588 Base-Backbone interact. energy: 0.953 local terms energy: -116.026196 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 3.618 (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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -578.577228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.577228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.017075 (E_RNA) where: Base-Base interactions energy: -414.024 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.440 local terms energy: -164.553104 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -51.810 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: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -569.615387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.615387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.709783 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -162.017 Base-Backbone interact. energy: -0.009 local terms energy: -163.094743 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -48.408 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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -567.575936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.575936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.724281 (E_RNA) where: Base-Base interactions energy: -412.613 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.001 local terms energy: -156.712810 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -548.756664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.756664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.125769 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -149.677 Base-Backbone interact. energy: 0.363 local terms energy: -159.848270 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.913 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -556.843115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.843115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.055482 (E_RNA) where: Base-Base interactions energy: -407.388 where: short stacking energy: -161.528 Base-Backbone interact. energy: -0.033 local terms energy: -149.635021 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -28.810 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -46.978 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -532.670587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.670587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.997014 (E_RNA) where: Base-Base interactions energy: -386.635 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.037 local terms energy: -146.325413 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -47.158 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: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -495.784105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.784105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.875629 (E_RNA) where: Base-Base interactions energy: -355.357 where: short stacking energy: -121.625 Base-Backbone interact. energy: -0.853 local terms energy: -142.735048 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -488.622165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.622165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.481243 (E_RNA) where: Base-Base interactions energy: -355.427 where: short stacking energy: -133.448 Base-Backbone interact. energy: -0.332 local terms energy: -134.721465 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -33.271 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -437.877950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.877950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.520823 (E_RNA) where: Base-Base interactions energy: -322.300 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.822 local terms energy: -118.398950 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -29.600 Dist. restrs. and SS energy: 3.643 (S_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: -431.011850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.011850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.240160 (E_RNA) where: Base-Base interactions energy: -312.468 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.959 local terms energy: -118.812255 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -31.743 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: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -575.002606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.002606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071388 (E_RNA) where: Base-Base interactions energy: -416.452 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.082 local terms energy: -158.537369 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -49.337 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: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -576.111710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.257585 (E_RNA) where: Base-Base interactions energy: -420.607 where: short stacking energy: -167.741 Base-Backbone interact. energy: -0.008 local terms energy: -155.644115 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -561.418733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.552413 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -156.500 Base-Backbone interact. energy: 3.163 local terms energy: -164.083648 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -543.673306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.673306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.919533 (E_RNA) where: Base-Base interactions energy: -392.032 where: short stacking energy: -153.915 Base-Backbone interact. energy: -0.049 local terms energy: -151.839356 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -48.411 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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -545.836911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.836911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.232006 (E_RNA) where: Base-Base interactions energy: -399.476 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.068 local terms energy: -146.688080 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -48.522 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: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -531.139788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.139788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.451718 (E_RNA) where: Base-Base interactions energy: -388.352 where: short stacking energy: -147.202 Base-Backbone interact. energy: -0.012 local terms energy: -143.087062 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -44.946 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -496.108052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.108052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.032000 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -137.001 Base-Backbone interact. energy: 0.180 local terms energy: -132.778705 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -453.919262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.919262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.948122 (E_RNA) where: Base-Base interactions energy: -320.744 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.161 local terms energy: -136.026320 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -452.144048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.144048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.704945 (E_RNA) where: Base-Base interactions energy: -338.122 where: short stacking energy: -115.269 Base-Backbone interact. energy: 4.362 local terms energy: -118.945016 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -29.316 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -447.205812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.205812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.653227 (E_RNA) where: Base-Base interactions energy: -323.799 where: short stacking energy: -122.457 Base-Backbone interact. energy: 4.008 local terms energy: -129.862871 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -584.447262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.447262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.637438 (E_RNA) where: Base-Base interactions energy: -413.556 where: short stacking energy: -164.605 Base-Backbone interact. energy: -0.010 local terms energy: -173.938401 where: bonds (distance) C4'-P energy: -34.237 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -574.418999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.418999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.470297 (E_RNA) where: Base-Base interactions energy: -416.648 where: short stacking energy: -162.430 Base-Backbone interact. energy: -0.290 local terms energy: -157.532477 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -50.854 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: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -560.561478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.709149 (E_RNA) where: Base-Base interactions energy: -412.356 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.011 local terms energy: -148.342839 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -32.648 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -44.520 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: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -541.574415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.574415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.900000 (E_RNA) where: Base-Base interactions energy: -396.973 where: short stacking energy: -151.268 Base-Backbone interact. energy: 0.577 local terms energy: -145.503560 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -46.003 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -544.626993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.985092 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.625 local terms energy: -144.431502 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -47.459 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -535.166552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.166552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.330747 (E_RNA) where: Base-Base interactions energy: -391.783 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.012 local terms energy: -144.560314 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -494.338679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.338679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.182181 (E_RNA) where: Base-Base interactions energy: -364.482 where: short stacking energy: -132.810 Base-Backbone interact. energy: 0.701 local terms energy: -131.401338 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -35.577 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: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -445.312246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.312246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.611980 (E_RNA) where: Base-Base interactions energy: -330.350 where: short stacking energy: -121.433 Base-Backbone interact. energy: -0.013 local terms energy: -117.249119 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -471.883062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.883062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.575961 (E_RNA) where: Base-Base interactions energy: -342.698 where: short stacking energy: -120.630 Base-Backbone interact. energy: 2.612 local terms energy: -132.489234 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -39.619 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: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -458.659088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.659088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.625483 (E_RNA) where: Base-Base interactions energy: -345.879 where: short stacking energy: -129.100 Base-Backbone interact. energy: 0.110 local terms energy: -114.711033 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -585.716798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.716798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.840536 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -165.694 Base-Backbone interact. energy: -0.285 local terms energy: -166.292150 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -52.068 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: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -574.056453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.056453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.077058 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.003 local terms energy: -155.612963 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.021 (S_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: -562.145679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.272102 (E_RNA) where: Base-Base interactions energy: -405.205 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.003 local terms energy: -157.063123 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.284 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: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -551.536745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.536745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.946353 (E_RNA) where: Base-Base interactions energy: -395.297 where: short stacking energy: -154.852 Base-Backbone interact. energy: -0.005 local terms energy: -156.644633 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.784 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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -535.501971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.501971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.707223 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.005 local terms energy: -140.633375 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -46.596 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: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -552.645823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.645823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.718442 (E_RNA) where: Base-Base interactions energy: -397.002 where: short stacking energy: -153.911 Base-Backbone interact. energy: -0.414 local terms energy: -155.954016 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -506.242973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.242973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.867685 (E_RNA) where: Base-Base interactions energy: -365.440 where: short stacking energy: -134.181 Base-Backbone interact. energy: -1.153 local terms energy: -141.274540 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -465.456405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.456405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.436644 (E_RNA) where: Base-Base interactions energy: -348.071 where: short stacking energy: -131.032 Base-Backbone interact. energy: -0.339 local terms energy: -124.429871 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -33.581 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -442.444846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.444846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.458123 (E_RNA) where: Base-Base interactions energy: -325.167 where: short stacking energy: -122.274 Base-Backbone interact. energy: 0.383 local terms energy: -119.673689 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 2.013 (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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -456.839082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.839082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.822504 (E_RNA) where: Base-Base interactions energy: -337.108 where: short stacking energy: -123.036 Base-Backbone interact. energy: 4.076 local terms energy: -129.417966 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -585.770460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.770460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.127879 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -174.840 Base-Backbone interact. energy: -0.002 local terms energy: -165.556596 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -567.380683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.380683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.664603 (E_RNA) where: Base-Base interactions energy: -405.071 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.001 local terms energy: -162.810910 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.284 (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: 136 Temperature: 1.000000 Total energy: -559.843838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.843838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.012165 (E_RNA) where: Base-Base interactions energy: -406.078 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.074 local terms energy: -153.859683 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -46.511 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: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -552.019842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.110570 (E_RNA) where: Base-Base interactions energy: -397.621 where: short stacking energy: -154.447 Base-Backbone interact. energy: -0.022 local terms energy: -154.468122 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -42.868 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: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -542.651249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.651249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.243181 (E_RNA) where: Base-Base interactions energy: -394.050 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.081 local terms energy: -149.112088 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -43.071 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -535.117991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.117991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.290926 (E_RNA) where: Base-Base interactions energy: -395.895 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.610 local terms energy: -139.152161 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -478.103384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.103384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.974468 (E_RNA) where: Base-Base interactions energy: -358.986 where: short stacking energy: -131.946 Base-Backbone interact. energy: -1.367 local terms energy: -123.621541 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -489.479039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.479039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.846139 (E_RNA) where: Base-Base interactions energy: -360.920 where: short stacking energy: -133.591 Base-Backbone interact. energy: 1.336 local terms energy: -130.262742 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -37.425 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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -472.937915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.937915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.656470 (E_RNA) where: Base-Base interactions energy: -336.588 where: short stacking energy: -129.805 Base-Backbone interact. energy: -1.037 local terms energy: -137.032266 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -394.366241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.366241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.437831 (E_RNA) where: Base-Base interactions energy: -290.761 where: short stacking energy: -112.865 Base-Backbone interact. energy: 0.870 local terms energy: -109.546793 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 5.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -581.131984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.131984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.442005 (E_RNA) where: Base-Base interactions energy: -422.726 where: short stacking energy: -171.890 Base-Backbone interact. energy: -0.002 local terms energy: -158.713669 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.211 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: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -574.422418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.422418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.211935 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.486 local terms energy: -162.749023 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -551.722016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.722016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.127037 (E_RNA) where: Base-Base interactions energy: -402.544 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.733 local terms energy: -148.849355 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -50.227 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: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -546.065194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.065194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.434153 (E_RNA) where: Base-Base interactions energy: -391.698 where: short stacking energy: -152.069 Base-Backbone interact. energy: -0.265 local terms energy: -154.471636 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -551.557699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.557699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.740278 (E_RNA) where: Base-Base interactions energy: -397.721 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.802 local terms energy: -153.806992 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -540.414144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.414144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.668947 (E_RNA) where: Base-Base interactions energy: -393.938 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.000 local terms energy: -146.870028 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.255 (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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -472.169951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.169951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.750273 (E_RNA) where: Base-Base interactions energy: -336.308 where: short stacking energy: -118.272 Base-Backbone interact. energy: -0.201 local terms energy: -138.241263 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 2.580 (S_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: 137 Temperature: 1.250000 Total energy: -481.446179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.446179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.222288 (E_RNA) where: Base-Base interactions energy: -339.693 where: short stacking energy: -124.233 Base-Backbone interact. energy: -0.105 local terms energy: -142.423827 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -35.741 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: 9, replica: 4 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -472.590404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.590404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.188053 (E_RNA) where: Base-Base interactions energy: -348.332 where: short stacking energy: -124.157 Base-Backbone interact. energy: -0.157 local terms energy: -124.698471 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -37.869 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: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -415.968583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.968583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.005317 (E_RNA) where: Base-Base interactions energy: -318.012 where: short stacking energy: -112.948 Base-Backbone interact. energy: 2.829 local terms energy: -106.822506 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 6.037 (S_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: 138 Temperature: 0.900000 Total energy: -582.399804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.399804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733706 (E_RNA) where: Base-Base interactions energy: -414.133 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.006 local terms energy: -168.594687 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -46.929 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: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -579.768759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.138465 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.001 local terms energy: -161.959932 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -565.691115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.848487 (E_RNA) where: Base-Base interactions energy: -407.283 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.292 local terms energy: -158.273704 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -51.467 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: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -548.911889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.911889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.991433 (E_RNA) where: Base-Base interactions energy: -396.853 where: short stacking energy: -158.577 Base-Backbone interact. energy: -0.027 local terms energy: -152.111206 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -45.911 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: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -552.262683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.262683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.300690 (E_RNA) where: Base-Base interactions energy: -401.344 where: short stacking energy: -152.441 Base-Backbone interact. energy: -0.001 local terms energy: -150.955325 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -537.635308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.635308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.104289 (E_RNA) where: Base-Base interactions energy: -398.247 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.129 local terms energy: -139.782768 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -479.072781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.072781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.994127 (E_RNA) where: Base-Base interactions energy: -358.611 where: short stacking energy: -131.569 Base-Backbone interact. energy: -0.336 local terms energy: -121.047412 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -29.214 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: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -465.738935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.738935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.719975 (E_RNA) where: Base-Base interactions energy: -334.622 where: short stacking energy: -122.990 Base-Backbone interact. energy: 0.378 local terms energy: -133.475696 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 1.981 (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: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -490.504254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.504254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.007013 (E_RNA) where: Base-Base interactions energy: -364.143 where: short stacking energy: -132.937 Base-Backbone interact. energy: 4.680 local terms energy: -132.552360 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -421.020424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.020424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.556663 (E_RNA) where: Base-Base interactions energy: -312.924 where: short stacking energy: -118.388 Base-Backbone interact. energy: 0.534 local terms energy: -112.166138 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -585.972428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.972428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.269337 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -165.405 Base-Backbone interact. energy: 0.659 local terms energy: -163.367279 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -581.149900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.371204 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -169.750 Base-Backbone interact. energy: -0.002 local terms energy: -159.479485 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -569.505922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.505922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.881965 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.278 local terms energy: -154.830427 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -47.365 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: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -548.211397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.211397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.451327 (E_RNA) where: Base-Base interactions energy: -394.888 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.024 local terms energy: -153.539072 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -46.569 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: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -544.993898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.993898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.133970 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.002 local terms energy: -152.417068 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -547.779550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.779550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.124758 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -162.363 Base-Backbone interact. energy: -0.219 local terms energy: -148.401732 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -48.599 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: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -467.841686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.841686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.929533 (E_RNA) where: Base-Base interactions energy: -357.585 where: short stacking energy: -135.366 Base-Backbone interact. energy: 1.741 local terms energy: -114.056510 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -490.948227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.948227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.437743 (E_RNA) where: Base-Base interactions energy: -359.244 where: short stacking energy: -134.880 Base-Backbone interact. energy: 1.616 local terms energy: -133.809743 where: bonds (distance) C4'-P energy: -21.098 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -37.808 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -468.188081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.188081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.644736 (E_RNA) where: Base-Base interactions energy: -336.342 where: short stacking energy: -128.298 Base-Backbone interact. energy: -0.354 local terms energy: -134.948435 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -406.256133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.256133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.908518 (E_RNA) where: Base-Base interactions energy: -299.979 where: short stacking energy: -114.941 Base-Backbone interact. energy: -0.702 local terms energy: -110.227781 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -8.919 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -576.784526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.784526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.167641 (E_RNA) where: Base-Base interactions energy: -412.095 where: short stacking energy: -166.252 Base-Backbone interact. energy: -0.034 local terms energy: -165.065585 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -567.723599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.828293 (E_RNA) where: Base-Base interactions energy: -412.373 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.001 local terms energy: -156.463707 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -562.389406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.389406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730013 (E_RNA) where: Base-Base interactions energy: -406.642 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.093 local terms energy: -155.995376 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -45.539 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: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -543.095890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.095890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.183165 (E_RNA) where: Base-Base interactions energy: -394.591 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.040 local terms energy: -148.551771 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -42.076 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: 140 Temperature: 1.100000 Total energy: -552.193653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.193653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.398865 (E_RNA) where: Base-Base interactions energy: -397.474 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.403 local terms energy: -154.522056 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -46.909 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: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -543.120786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.120786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.513315 (E_RNA) where: Base-Base interactions energy: -394.269 where: short stacking energy: -159.410 Base-Backbone interact. energy: -0.598 local terms energy: -148.645831 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -45.002 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: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -497.014731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.014731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.932603 (E_RNA) where: Base-Base interactions energy: -376.126 where: short stacking energy: -144.678 Base-Backbone interact. energy: -0.304 local terms energy: -121.502712 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -39.413 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: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -464.431854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.431854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.230587 (E_RNA) where: Base-Base interactions energy: -343.341 where: short stacking energy: -121.989 Base-Backbone interact. energy: -0.406 local terms energy: -125.483558 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -449.723688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.723688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.638609 (E_RNA) where: Base-Base interactions energy: -335.780 where: short stacking energy: -121.113 Base-Backbone interact. energy: -0.864 local terms energy: -113.995309 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -30.863 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -416.801693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.801693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.625385 (E_RNA) where: Base-Base interactions energy: -292.697 where: short stacking energy: -108.467 Base-Backbone interact. energy: -0.563 local terms energy: -124.365447 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -35.690 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: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -581.029550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.029550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.238796 (E_RNA) where: Base-Base interactions energy: -411.483 where: short stacking energy: -168.138 Base-Backbone interact. energy: -0.001 local terms energy: -169.880255 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -566.305089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.305089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525098 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.577 local terms energy: -154.774032 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -48.873 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: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -557.323240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.323240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.429636 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -150.394 Base-Backbone interact. energy: -0.004 local terms energy: -159.773442 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -45.364 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: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -552.426685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.463020 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -157.751 Base-Backbone interact. energy: 1.995 local terms energy: -145.431050 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.868 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.036 (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: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -550.842414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.842414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.078602 (E_RNA) where: Base-Base interactions energy: -393.798 where: short stacking energy: -154.879 Base-Backbone interact. energy: -0.048 local terms energy: -157.233164 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.215 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: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -554.260800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.260800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.517908 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -158.677 Base-Backbone interact. energy: -0.589 local terms energy: -148.850118 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -511.389079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.389079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.139510 (E_RNA) where: Base-Base interactions energy: -366.057 where: short stacking energy: -145.008 Base-Backbone interact. energy: -0.818 local terms energy: -147.362411 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -470.203697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.203697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.618403 (E_RNA) where: Base-Base interactions energy: -342.772 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.786 local terms energy: -128.060651 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 1.415 (S_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: 141 Temperature: 1.300000 Total energy: -467.440352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.440352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.615022 (E_RNA) where: Base-Base interactions energy: -336.767 where: short stacking energy: -135.196 Base-Backbone interact. energy: 0.595 local terms energy: -134.442455 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -421.376616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.376616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.548366 (E_RNA) where: Base-Base interactions energy: -316.305 where: short stacking energy: -113.973 Base-Backbone interact. energy: 0.123 local terms energy: -106.366590 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -581.185408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.185408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.412667 (E_RNA) where: Base-Base interactions energy: -411.642 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.001 local terms energy: -170.113525 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -571.275515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.275515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.490093 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -153.528 Base-Backbone interact. energy: 0.498 local terms energy: -166.636549 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -47.050 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -550.620724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.620724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.840015 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -162.011 Base-Backbone interact. energy: 1.412 local terms energy: -143.550245 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -46.290 Dist. restrs. and SS energy: 0.219 (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: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -560.950495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.950495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.283130 (E_RNA) where: Base-Base interactions energy: -401.534 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.239 local terms energy: -159.898539 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -554.405129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.405129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.875833 (E_RNA) where: Base-Base interactions energy: -398.478 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.414 local terms energy: -156.872306 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -550.183813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.183813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.216350 (E_RNA) where: Base-Base interactions energy: -391.767 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.397 local terms energy: -159.052055 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 1.033 (S_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: 142 Temperature: 1.200000 Total energy: -481.918786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.918786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.292952 (E_RNA) where: Base-Base interactions energy: -352.759 where: short stacking energy: -122.671 Base-Backbone interact. energy: -0.170 local terms energy: -129.363865 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -28.719 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -498.229201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.229201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.565531 (E_RNA) where: Base-Base interactions energy: -366.965 where: short stacking energy: -132.832 Base-Backbone interact. energy: -0.065 local terms energy: -131.535488 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -34.571 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: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -463.885405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.885405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.420344 (E_RNA) where: Base-Base interactions energy: -342.054 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.007 local terms energy: -126.359329 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 4.535 (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: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -431.185871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.185871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.930766 (E_RNA) where: Base-Base interactions energy: -320.865 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.817 local terms energy: -112.513182 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -574.049057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.049057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.779552 (E_RNA) where: Base-Base interactions energy: -410.277 where: short stacking energy: -169.135 Base-Backbone interact. energy: -0.021 local terms energy: -164.643848 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -578.250035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.250035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.596738 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -168.093 Base-Backbone interact. energy: -0.012 local terms energy: -161.187713 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -561.852628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.852628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.359393 (E_RNA) where: Base-Base interactions energy: -399.865 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.290 local terms energy: -162.204160 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -47.762 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: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -571.118444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.118444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.238273 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.524 local terms energy: -154.986654 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -30.021 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -48.440 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -549.010666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.010666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.154539 (E_RNA) where: Base-Base interactions energy: -407.192 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.001 local terms energy: -141.961574 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -48.347 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -541.324506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.324506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.464138 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.015 local terms energy: -148.224401 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -49.685 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -487.676237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.676237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.439042 (E_RNA) where: Base-Base interactions energy: -353.171 where: short stacking energy: -132.014 Base-Backbone interact. energy: 1.701 local terms energy: -136.968981 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.763 (S_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: 143 Temperature: 1.250000 Total energy: -453.699986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.699986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.577938 (E_RNA) where: Base-Base interactions energy: -341.970 where: short stacking energy: -124.765 Base-Backbone interact. energy: -1.733 local terms energy: -110.909777 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -473.709643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.709643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.698245 (E_RNA) where: Base-Base interactions energy: -340.413 where: short stacking energy: -128.255 Base-Backbone interact. energy: 3.050 local terms energy: -139.334938 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 2.989 (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: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -421.183797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.183797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.005850 (E_RNA) where: Base-Base interactions energy: -299.794 where: short stacking energy: -111.359 Base-Backbone interact. energy: -0.636 local terms energy: -122.575791 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -31.611 Dist. restrs. and SS energy: 1.822 (S_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: 144 Temperature: 0.900000 Total energy: -586.624029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.624029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.796686 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.007 local terms energy: -167.309441 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -582.382472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.382472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.706283 (E_RNA) where: Base-Base interactions energy: -418.420 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.002 local terms energy: -164.284547 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -48.156 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: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -567.864953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.256673 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.002 local terms energy: -164.098147 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -49.967 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: 144 Temperature: 1.050000 Total energy: -553.501919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.501919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.615954 (E_RNA) where: Base-Base interactions energy: -394.713 where: short stacking energy: -157.351 Base-Backbone interact. energy: 3.003 local terms energy: -161.983820 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -32.375 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -554.770468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.770468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.103996 (E_RNA) where: Base-Base interactions energy: -399.095 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.001 local terms energy: -156.008397 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -50.219 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: 144 Temperature: 1.150000 Total energy: -547.152979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.152979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.362034 (E_RNA) where: Base-Base interactions energy: -400.210 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.047 local terms energy: -148.650954 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -480.596673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.596673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.353898 (E_RNA) where: Base-Base interactions energy: -361.346 where: short stacking energy: -127.698 Base-Backbone interact. energy: 4.209 local terms energy: -124.216937 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.757 (S_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: 144 Temperature: 1.250000 Total energy: -478.473112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.154519 (E_RNA) where: Base-Base interactions energy: -359.607 where: short stacking energy: -129.732 Base-Backbone interact. energy: 6.156 local terms energy: -126.703972 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -467.935813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.935813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.960647 (E_RNA) where: Base-Base interactions energy: -334.379 where: short stacking energy: -123.876 Base-Backbone interact. energy: -0.156 local terms energy: -139.033949 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.608 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -435.010751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.010751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.882108 (E_RNA) where: Base-Base interactions energy: -330.634 where: short stacking energy: -120.595 Base-Backbone interact. energy: 0.056 local terms energy: -113.304777 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 8.871 (S_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: 145 Temperature: 0.900000 Total energy: -580.182459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.182459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776826 (E_RNA) where: Base-Base interactions energy: -414.730 where: short stacking energy: -163.090 Base-Backbone interact. energy: -0.086 local terms energy: -165.961428 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -51.330 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: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -583.337684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.471727 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -163.097 Base-Backbone interact. energy: -0.291 local terms energy: -168.621610 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -51.883 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: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -575.991575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.991575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.172945 (E_RNA) where: Base-Base interactions energy: -408.158 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.035 local terms energy: -167.991259 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -23.823 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: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -553.983612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.983612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293502 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.394 local terms energy: -147.033852 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -44.584 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: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -547.753464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.753464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127043 (E_RNA) where: Base-Base interactions energy: -396.451 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.421 local terms energy: -151.254398 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -46.149 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: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -534.507497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.507497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.047567 (E_RNA) where: Base-Base interactions energy: -392.743 where: short stacking energy: -156.881 Base-Backbone interact. energy: -0.026 local terms energy: -142.278412 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -45.954 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: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -478.288500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.288500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.669164 (E_RNA) where: Base-Base interactions energy: -338.277 where: short stacking energy: -139.174 Base-Backbone interact. energy: -0.351 local terms energy: -141.040681 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 1.381 (S_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: 145 Temperature: 1.250000 Total energy: -482.134768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.134768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.281381 (E_RNA) where: Base-Base interactions energy: -355.870 where: short stacking energy: -127.495 Base-Backbone interact. energy: -0.538 local terms energy: -126.716275 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -476.371667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.371667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.743484 (E_RNA) where: Base-Base interactions energy: -353.262 where: short stacking energy: -133.881 Base-Backbone interact. energy: -0.249 local terms energy: -124.232521 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -464.659712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.659712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.839552 (E_RNA) where: Base-Base interactions energy: -341.252 where: short stacking energy: -120.333 Base-Backbone interact. energy: 3.195 local terms energy: -127.782386 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -30.501 Dist. restrs. and SS energy: 1.180 (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: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -591.156835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.156835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.299328 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.002 local terms energy: -170.088691 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -51.588 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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -569.361049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.361049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.734353 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.239 local terms energy: -164.613928 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -571.308323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710656 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.828 local terms energy: -160.556814 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.402 (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: 146 Temperature: 1.050000 Total energy: -564.743720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.944529 (E_RNA) where: Base-Base interactions energy: -409.868 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.661 local terms energy: -155.334440 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -550.319283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.319283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.628581 (E_RNA) where: Base-Base interactions energy: -402.881 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.824 local terms energy: -147.422254 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -521.621638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.621638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.063073 (E_RNA) where: Base-Base interactions energy: -388.376 where: short stacking energy: -145.701 Base-Backbone interact. energy: -0.248 local terms energy: -133.439066 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -45.007 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: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -511.991506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.991506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.948025 (E_RNA) where: Base-Base interactions energy: -378.742 where: short stacking energy: -144.546 Base-Backbone interact. energy: 0.166 local terms energy: -134.371685 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -38.397 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: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -473.773808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.773808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.281510 (E_RNA) where: Base-Base interactions energy: -344.264 where: short stacking energy: -132.302 Base-Backbone interact. energy: 1.143 local terms energy: -134.160478 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 3.508 (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: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -473.950309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.950309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.659223 (E_RNA) where: Base-Base interactions energy: -343.621 where: short stacking energy: -130.553 Base-Backbone interact. energy: 2.937 local terms energy: -133.975412 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -38.286 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: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -455.058775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.058775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.461606 (E_RNA) where: Base-Base interactions energy: -336.747 where: short stacking energy: -125.025 Base-Backbone interact. energy: 0.619 local terms energy: -123.334053 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -30.538 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -584.148982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.148982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.482866 (E_RNA) where: Base-Base interactions energy: -422.290 where: short stacking energy: -172.794 Base-Backbone interact. energy: -0.004 local terms energy: -162.188117 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -52.913 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: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -573.810971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853459 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.003 local terms energy: -157.343201 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -47.921 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -564.910582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.910582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.973365 (E_RNA) where: Base-Base interactions energy: -405.661 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.000 local terms energy: -159.706676 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -565.020481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.020481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634633 (E_RNA) where: Base-Base interactions energy: -402.450 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.000 local terms energy: -163.627033 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -553.052958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.052958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560521 (E_RNA) where: Base-Base interactions energy: -406.254 where: short stacking energy: -160.728 Base-Backbone interact. energy: -0.036 local terms energy: -147.270920 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -49.584 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: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -542.161646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.161646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.698856 (E_RNA) where: Base-Base interactions energy: -389.710 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.138 local terms energy: -152.850992 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -45.809 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -493.618280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.618280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.139343 (E_RNA) where: Base-Base interactions energy: -367.508 where: short stacking energy: -143.930 Base-Backbone interact. energy: 1.411 local terms energy: -129.651918 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -472.482087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.482087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.454087 (E_RNA) where: Base-Base interactions energy: -348.736 where: short stacking energy: -129.191 Base-Backbone interact. energy: -0.310 local terms energy: -124.408048 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -32.122 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: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -457.822440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.822440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.992495 (E_RNA) where: Base-Base interactions energy: -331.428 where: short stacking energy: -125.921 Base-Backbone interact. energy: 0.124 local terms energy: -128.688520 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 2.170 (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: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -464.351740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.351740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.675771 (E_RNA) where: Base-Base interactions energy: -325.039 where: short stacking energy: -122.596 Base-Backbone interact. energy: -0.928 local terms energy: -139.709035 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -582.350309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.411478 (E_RNA) where: Base-Base interactions energy: -419.127 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.002 local terms energy: -163.593480 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -572.460423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.460423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146026 (E_RNA) where: Base-Base interactions energy: -410.446 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.218 local terms energy: -162.482408 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -562.864758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.864758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.010821 (E_RNA) where: Base-Base interactions energy: -407.423 where: short stacking energy: -151.797 Base-Backbone interact. energy: -0.099 local terms energy: -155.489227 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -44.523 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -541.677906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.677906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.029312 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -151.068 Base-Backbone interact. energy: -0.240 local terms energy: -149.352657 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -48.363 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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -541.992895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.992895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.360814 (E_RNA) where: Base-Base interactions energy: -396.997 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.002 local terms energy: -146.722454 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -46.518 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -545.322959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.322959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.795020 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.002 local terms energy: -145.534458 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -479.162344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.162344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.403473 (E_RNA) where: Base-Base interactions energy: -356.901 where: short stacking energy: -122.387 Base-Backbone interact. energy: -1.557 local terms energy: -121.945278 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 1.241 (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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -484.490622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.490622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.436972 (E_RNA) where: Base-Base interactions energy: -353.860 where: short stacking energy: -133.012 Base-Backbone interact. energy: 1.303 local terms energy: -133.687762 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -455.827013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.827013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.995692 (E_RNA) where: Base-Base interactions energy: -324.868 where: short stacking energy: -122.047 Base-Backbone interact. energy: 1.735 local terms energy: -134.862503 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -33.861 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -444.624555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.624555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.978499 (E_RNA) where: Base-Base interactions energy: -325.865 where: short stacking energy: -122.175 Base-Backbone interact. energy: 1.159 local terms energy: -121.272960 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -30.269 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: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -590.379879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.379879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.725496 (E_RNA) where: Base-Base interactions energy: -420.622 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.063 local terms energy: -170.040846 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -51.968 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: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -558.907888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.907888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.305227 (E_RNA) where: Base-Base interactions energy: -402.897 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.069 local terms energy: -156.338894 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -46.421 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: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -561.435949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.435949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.609465 (E_RNA) where: Base-Base interactions energy: -400.995 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.290 local terms energy: -160.324554 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.442 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -553.870816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.870816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298515 (E_RNA) where: Base-Base interactions energy: -400.119 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.249 local terms energy: -154.930969 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -544.199425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.199425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.707660 (E_RNA) where: Base-Base interactions energy: -394.462 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.073 local terms energy: -150.630138 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -556.415400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.415400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.851063 (E_RNA) where: Base-Base interactions energy: -402.344 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.001 local terms energy: -154.549598 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -500.208257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.208257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.032029 (E_RNA) where: Base-Base interactions energy: -360.898 where: short stacking energy: -132.010 Base-Backbone interact. energy: -0.738 local terms energy: -139.395468 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -37.753 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -506.113017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.113017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.825943 (E_RNA) where: Base-Base interactions energy: -372.304 where: short stacking energy: -137.311 Base-Backbone interact. energy: 1.401 local terms energy: -136.153969 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -467.214890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.214890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.799779 (E_RNA) where: Base-Base interactions energy: -352.191 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.791 local terms energy: -114.817575 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -32.347 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: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -461.757647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.757647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.181570 (E_RNA) where: Base-Base interactions energy: -330.933 where: short stacking energy: -130.801 Base-Backbone interact. energy: 0.831 local terms energy: -133.079685 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -40.067 Dist. restrs. and SS energy: 1.424 (S_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: 150 Temperature: 0.900000 Total energy: -581.352356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513701 (E_RNA) where: Base-Base interactions energy: -415.896 where: short stacking energy: -166.458 Base-Backbone interact. energy: -0.413 local terms energy: -165.204730 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -49.900 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: 150 Temperature: 0.950000 Total energy: -566.912413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.912413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.022048 (E_RNA) where: Base-Base interactions energy: -399.585 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.001 local terms energy: -167.436045 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -48.302 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -567.743551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.743551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.390938 (E_RNA) where: Base-Base interactions energy: -407.788 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.638 local terms energy: -159.964829 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -559.272566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.272566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.547757 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -166.378 Base-Backbone interact. energy: -0.006 local terms energy: -149.549729 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.476 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: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -537.889148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.889148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.301291 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -151.682 Base-Backbone interact. energy: 0.464 local terms energy: -145.581691 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -45.143 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: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -552.377533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.377533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.681850 (E_RNA) where: Base-Base interactions energy: -398.581 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.474 local terms energy: -153.626936 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.526 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -507.809860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.809860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.016189 (E_RNA) where: Base-Base interactions energy: -364.917 where: short stacking energy: -135.881 Base-Backbone interact. energy: -0.028 local terms energy: -144.651255 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -41.556 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -477.112443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.112443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.606998 (E_RNA) where: Base-Base interactions energy: -343.135 where: short stacking energy: -134.829 Base-Backbone interact. energy: 1.770 local terms energy: -138.241940 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 2.495 (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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -460.774593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.774593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.242354 (E_RNA) where: Base-Base interactions energy: -340.465 where: short stacking energy: -125.397 Base-Backbone interact. energy: 0.354 local terms energy: -122.132082 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -456.698899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.698899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.437857 (E_RNA) where: Base-Base interactions energy: -334.924 where: short stacking energy: -131.607 Base-Backbone interact. energy: -1.138 local terms energy: -122.375977 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -584.302409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.302409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.721219 (E_RNA) where: Base-Base interactions energy: -415.713 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.676 local terms energy: -170.881121 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -28.279 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -577.119821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.119821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.206633 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -156.994 Base-Backbone interact. energy: -0.579 local terms energy: -168.216593 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -44.151 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: 3, replica: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -570.393588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.393588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.614848 (E_RNA) where: Base-Base interactions energy: -409.356 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.197 local terms energy: -161.061486 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -27.085 tors. eta vs tors. theta energy: -47.066 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: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -566.824210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.824210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.956218 (E_RNA) where: Base-Base interactions energy: -409.447 where: short stacking energy: -167.417 Base-Backbone interact. energy: -0.020 local terms energy: -157.489276 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.882 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: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -537.500887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.500887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.738358 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -149.932 Base-Backbone interact. energy: -0.049 local terms energy: -148.853261 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -42.628 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: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -528.052480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.052480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.300775 (E_RNA) where: Base-Base interactions energy: -387.641 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.077 local terms energy: -140.582793 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -41.796 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -502.992862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.992862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.497081 (E_RNA) where: Base-Base interactions energy: -371.678 where: short stacking energy: -136.648 Base-Backbone interact. energy: 0.761 local terms energy: -132.580565 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -40.422 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: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -472.217591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.217591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.770619 (E_RNA) where: Base-Base interactions energy: -349.425 where: short stacking energy: -127.911 Base-Backbone interact. energy: 1.250 local terms energy: -125.595347 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 1.553 (S_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: 151 Temperature: 1.300000 Total energy: -453.917709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.917709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.635470 (E_RNA) where: Base-Base interactions energy: -326.830 where: short stacking energy: -125.395 Base-Backbone interact. energy: 0.226 local terms energy: -129.031891 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -34.475 Dist. restrs. and SS energy: 1.718 (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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -456.035080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.035080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.199628 (E_RNA) where: Base-Base interactions energy: -346.188 where: short stacking energy: -124.489 Base-Backbone interact. energy: 2.567 local terms energy: -113.578489 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -33.110 Dist. restrs. and SS energy: 1.165 (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: 152 Temperature: 0.900000 Total energy: -585.774408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.774408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035757 (E_RNA) where: Base-Base interactions energy: -422.499 where: short stacking energy: -169.234 Base-Backbone interact. energy: -0.002 local terms energy: -163.534779 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -49.191 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -572.477960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.477960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.617423 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.125 local terms energy: -154.984726 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -49.729 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -574.075946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.075946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.137161 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -172.382 Base-Backbone interact. energy: -0.079 local terms energy: -154.307109 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -50.957 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: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -555.974173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.974173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.159001 (E_RNA) where: Base-Base interactions energy: -401.372 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.107 local terms energy: -154.679237 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -48.557 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: 152 Temperature: 1.100000 Total energy: -561.829974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.829974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.193153 (E_RNA) where: Base-Base interactions energy: -411.431 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.003 local terms energy: -150.814838 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -536.128230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.128230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.399875 (E_RNA) where: Base-Base interactions energy: -397.334 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.281 local terms energy: -138.784844 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -46.605 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: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -508.834636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.834636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.937070 (E_RNA) where: Base-Base interactions energy: -370.899 where: short stacking energy: -137.013 Base-Backbone interact. energy: 1.929 local terms energy: -141.966507 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -458.623924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.623924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.972410 (E_RNA) where: Base-Base interactions energy: -333.930 where: short stacking energy: -122.942 Base-Backbone interact. energy: 0.434 local terms energy: -128.475588 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 3.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -452.620055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.620055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.349005 (E_RNA) where: Base-Base interactions energy: -342.744 where: short stacking energy: -132.190 Base-Backbone interact. energy: 0.742 local terms energy: -116.347078 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 5.729 (S_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: 152 Temperature: 1.350000 Total energy: -451.288211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.288211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.077081 (E_RNA) where: Base-Base interactions energy: -340.350 where: short stacking energy: -126.493 Base-Backbone interact. energy: -1.696 local terms energy: -111.031134 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -572.978075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.202203 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.002 local terms energy: -169.689583 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -49.050 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: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -585.063973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.063973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.480205 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.369 local terms energy: -167.182280 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -558.115487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.115487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.432373 (E_RNA) where: Base-Base interactions energy: -403.168 where: short stacking energy: -161.042 Base-Backbone interact. energy: -0.088 local terms energy: -155.176115 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -47.139 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: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -558.521259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.521259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.182359 (E_RNA) where: Base-Base interactions energy: -399.064 where: short stacking energy: -162.334 Base-Backbone interact. energy: -0.726 local terms energy: -160.378460 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -553.179611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.179611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519118 (E_RNA) where: Base-Base interactions energy: -401.353 where: short stacking energy: -153.025 Base-Backbone interact. energy: -0.003 local terms energy: -152.162276 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -48.732 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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -504.522579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.827099 (E_RNA) where: Base-Base interactions energy: -366.484 where: short stacking energy: -140.573 Base-Backbone interact. energy: 2.615 local terms energy: -140.958430 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -38.083 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: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -541.942764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.942764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.001875 (E_RNA) where: Base-Base interactions energy: -392.890 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.042 local terms energy: -149.638557 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -480.387014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.387014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.311035 (E_RNA) where: Base-Base interactions energy: -336.675 where: short stacking energy: -124.792 Base-Backbone interact. energy: 0.069 local terms energy: -147.705051 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 3.924 (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: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -470.316110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.316110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.580289 (E_RNA) where: Base-Base interactions energy: -355.505 where: short stacking energy: -137.822 Base-Backbone interact. energy: 0.683 local terms energy: -121.758192 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -463.630934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.630934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500002 (E_RNA) where: Base-Base interactions energy: -346.540 where: short stacking energy: -124.208 Base-Backbone interact. energy: 1.374 local terms energy: -119.334397 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -30.634 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: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -579.978641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257255 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -165.214 Base-Backbone interact. energy: -0.001 local terms energy: -164.615915 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -28.833 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -572.424337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.487858 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.151 local terms energy: -152.407796 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -48.049 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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -573.407347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.407347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.764587 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -161.867 Base-Backbone interact. energy: -0.001 local terms energy: -161.641816 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.578 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: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -554.075450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.075450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.246404 (E_RNA) where: Base-Base interactions energy: -399.769 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.040 local terms energy: -154.437065 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -47.945 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -554.825835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.825835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.138866 (E_RNA) where: Base-Base interactions energy: -396.781 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.013 local terms energy: -158.344039 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -49.175 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -505.838247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.838247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.154407 (E_RNA) where: Base-Base interactions energy: -373.778 where: short stacking energy: -136.164 Base-Backbone interact. energy: -0.635 local terms energy: -132.793925 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -34.721 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -550.774009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.774009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.038806 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -158.514 Base-Backbone interact. energy: -0.000 local terms energy: -149.381997 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -48.338 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: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -465.939109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.939109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.850659 (E_RNA) where: Base-Base interactions energy: -339.267 where: short stacking energy: -128.904 Base-Backbone interact. energy: -0.185 local terms energy: -128.398237 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 1.912 (S_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: 154 Temperature: 1.300000 Total energy: -469.548436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.548436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.875302 (E_RNA) where: Base-Base interactions energy: -346.013 where: short stacking energy: -119.758 Base-Backbone interact. energy: -0.631 local terms energy: -123.231482 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -32.625 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: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -448.226194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.226194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.158240 (E_RNA) where: Base-Base interactions energy: -340.597 where: short stacking energy: -125.188 Base-Backbone interact. energy: -1.039 local terms energy: -107.522205 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -30.966 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: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -580.103470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.103470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.343679 (E_RNA) where: Base-Base interactions energy: -419.805 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.240 local terms energy: -160.299349 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -48.968 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: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -569.309784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.309784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.481873 (E_RNA) where: Base-Base interactions energy: -408.611 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.043 local terms energy: -160.827816 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -51.067 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: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -576.280285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524414 (E_RNA) where: Base-Base interactions energy: -415.926 where: short stacking energy: -164.504 Base-Backbone interact. energy: -0.000 local terms energy: -160.597490 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -50.016 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: 1 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -549.843840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.843840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.910251 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.072 local terms energy: -148.677769 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -551.780750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.780750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.047832 (E_RNA) where: Base-Base interactions energy: -406.171 where: short stacking energy: -159.332 Base-Backbone interact. energy: -0.217 local terms energy: -145.660459 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -43.873 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -545.564657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.564657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.030169 (E_RNA) where: Base-Base interactions energy: -399.140 where: short stacking energy: -159.032 Base-Backbone interact. energy: -0.002 local terms energy: -146.888092 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -50.395 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: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -495.030001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.030001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.078909 (E_RNA) where: Base-Base interactions energy: -368.288 where: short stacking energy: -141.417 Base-Backbone interact. energy: -0.416 local terms energy: -127.375013 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -477.723526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.723526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.440645 (E_RNA) where: Base-Base interactions energy: -359.793 where: short stacking energy: -128.395 Base-Backbone interact. energy: 6.354 local terms energy: -125.001564 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -36.079 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: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -446.979775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.979775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.021590 (E_RNA) where: Base-Base interactions energy: -319.594 where: short stacking energy: -115.357 Base-Backbone interact. energy: 0.443 local terms energy: -129.870591 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -464.397347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.397347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.874111 (E_RNA) where: Base-Base interactions energy: -333.012 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.301 local terms energy: -133.560629 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 2.477 (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: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -568.755564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.755564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272153 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.075 local terms energy: -154.025162 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -575.910861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.910861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.023046 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.070 local terms energy: -169.932826 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -48.084 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: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -564.706716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.706716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.092066 (E_RNA) where: Base-Base interactions energy: -413.452 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.386 local terms energy: -151.371451 where: bonds (distance) C4'-P energy: -32.363 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -551.223974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.223974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.351562 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.060 local terms energy: -144.743874 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -44.908 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: 156 Temperature: 1.100000 Total energy: -551.139762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.139762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.732032 (E_RNA) where: Base-Base interactions energy: -406.562 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.008 local terms energy: -145.416194 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -546.190420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.190420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.334930 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.078 local terms energy: -151.197696 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -44.413 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: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -516.441352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.441352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.182061 (E_RNA) where: Base-Base interactions energy: -382.987 where: short stacking energy: -149.332 Base-Backbone interact. energy: -1.109 local terms energy: -133.086873 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -38.787 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -493.255477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.255477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.785689 (E_RNA) where: Base-Base interactions energy: -368.016 where: short stacking energy: -143.556 Base-Backbone interact. energy: -0.633 local terms energy: -125.136881 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -37.114 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: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -457.105492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.105492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.761431 (E_RNA) where: Base-Base interactions energy: -335.757 where: short stacking energy: -122.943 Base-Backbone interact. energy: 5.458 local terms energy: -128.461631 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -440.164481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.164481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.685580 (E_RNA) where: Base-Base interactions energy: -325.977 where: short stacking energy: -124.270 Base-Backbone interact. energy: 1.478 local terms energy: -117.186517 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -31.826 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -578.836892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.836892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.163534 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.418 local terms energy: -158.659998 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -566.388419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.627226 (E_RNA) where: Base-Base interactions energy: -409.915 where: short stacking energy: -166.090 Base-Backbone interact. energy: -0.010 local terms energy: -156.701553 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -47.613 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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -569.228103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.228103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704773 (E_RNA) where: Base-Base interactions energy: -410.986 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.576 local terms energy: -158.346433 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -546.436048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.436048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.984595 (E_RNA) where: Base-Base interactions energy: -405.735 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.173 local terms energy: -141.458770 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -14.805 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -543.503810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.503810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.107910 (E_RNA) where: Base-Base interactions energy: -395.428 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.000 local terms energy: -148.679865 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -507.848582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.848582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.448278 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -145.879 Base-Backbone interact. energy: 2.230 local terms energy: -132.281146 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -37.290 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: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -535.392307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.392307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.006008 (E_RNA) where: Base-Base interactions energy: -395.743 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.293 local terms energy: -139.969686 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -44.630 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: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -472.762092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.762092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.860907 (E_RNA) where: Base-Base interactions energy: -351.897 where: short stacking energy: -133.586 Base-Backbone interact. energy: 2.183 local terms energy: -124.146417 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -35.231 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -500.383068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.383068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.720038 (E_RNA) where: Base-Base interactions energy: -379.804 where: short stacking energy: -141.167 Base-Backbone interact. energy: 2.073 local terms energy: -122.989025 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -33.264 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: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -462.934927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.934927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.452116 (E_RNA) where: Base-Base interactions energy: -337.507 where: short stacking energy: -125.511 Base-Backbone interact. energy: -0.406 local terms energy: -126.539159 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -569.655072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.655072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.791388 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.041 local terms energy: -154.971280 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -46.730 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -568.880525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.880525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.031905 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -169.242 Base-Backbone interact. energy: -0.530 local terms energy: -153.236675 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -48.674 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: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -574.329892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.329892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.738427 (E_RNA) where: Base-Base interactions energy: -410.810 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.004 local terms energy: -164.308652 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -549.969741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.969741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.248468 (E_RNA) where: Base-Base interactions energy: -398.548 where: short stacking energy: -152.253 Base-Backbone interact. energy: -0.453 local terms energy: -151.247109 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -45.607 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -548.046141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.046141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.375769 (E_RNA) where: Base-Base interactions energy: -397.571 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.017 local terms energy: -150.787367 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -47.269 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: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -508.697303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.697303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.118051 (E_RNA) where: Base-Base interactions energy: -366.281 where: short stacking energy: -127.397 Base-Backbone interact. energy: 1.391 local terms energy: -144.228234 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -34.788 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: 158 Temperature: 1.200000 Total energy: -523.686786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.686786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.255704 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -152.601 Base-Backbone interact. energy: -0.261 local terms energy: -137.581781 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -47.903 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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -471.870828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.870828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.088116 (E_RNA) where: Base-Base interactions energy: -348.735 where: short stacking energy: -132.185 Base-Backbone interact. energy: 1.517 local terms energy: -130.004671 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -478.815850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.815850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.635425 (E_RNA) where: Base-Base interactions energy: -350.880 where: short stacking energy: -131.100 Base-Backbone interact. energy: -0.990 local terms energy: -127.765233 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -37.141 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -440.546205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.546205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.783048 (E_RNA) where: Base-Base interactions energy: -328.087 where: short stacking energy: -125.118 Base-Backbone interact. energy: 1.465 local terms energy: -119.161481 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -583.290356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.290356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515429 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.001 local terms energy: -166.038832 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -47.468 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -567.833976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.833976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.545252 (E_RNA) where: Base-Base interactions energy: -400.288 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.399 local terms energy: -167.858367 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -48.897 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: 3, replica: 3 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -564.813929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.813929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.981300 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.042 local terms energy: -158.734350 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -46.967 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -557.936631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.936631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.188431 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -156.805 Base-Backbone interact. energy: 0.431 local terms energy: -153.350863 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -46.118 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -548.982545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.982545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.222784 (E_RNA) where: Base-Base interactions energy: -396.852 where: short stacking energy: -147.093 Base-Backbone interact. energy: 0.537 local terms energy: -152.907615 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -44.519 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: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -531.122606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.122606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.726549 (E_RNA) where: Base-Base interactions energy: -381.510 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.243 local terms energy: -150.231306 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -506.207914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.207914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.463709 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -141.822 Base-Backbone interact. energy: 4.890 local terms energy: -131.566665 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -34.907 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: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -489.203324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.708464 (E_RNA) where: Base-Base interactions energy: -367.358 where: short stacking energy: -136.319 Base-Backbone interact. energy: 1.394 local terms energy: -123.743980 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -33.336 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: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -467.733566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.733566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.654864 (E_RNA) where: Base-Base interactions energy: -343.367 where: short stacking energy: -131.864 Base-Backbone interact. energy: -0.497 local terms energy: -126.132444 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -443.077668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.077668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.433182 (E_RNA) where: Base-Base interactions energy: -341.232 where: short stacking energy: -124.083 Base-Backbone interact. energy: 0.115 local terms energy: -102.316253 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -31.825 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: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -578.452230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855661 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.145 local terms energy: -172.375686 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.467 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: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -577.092368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.092368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330973 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -166.244 Base-Backbone interact. energy: 0.325 local terms energy: -167.054531 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -51.089 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: 3 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -563.860670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.860670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243083 (E_RNA) where: Base-Base interactions energy: -409.742 where: short stacking energy: -165.074 Base-Backbone interact. energy: -0.000 local terms energy: -154.501080 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -46.771 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -559.575951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.575951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.685082 (E_RNA) where: Base-Base interactions energy: -399.913 where: short stacking energy: -160.996 Base-Backbone interact. energy: -0.103 local terms energy: -159.669130 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.843 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: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -571.584217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.695798 (E_RNA) where: Base-Base interactions energy: -410.740 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.142 local terms energy: -160.813265 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.034 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -538.277126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.277126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.665168 (E_RNA) where: Base-Base interactions energy: -395.098 where: short stacking energy: -153.152 Base-Backbone interact. energy: -0.199 local terms energy: -143.368222 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -47.520 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: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -504.356581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.356581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.268669 (E_RNA) where: Base-Base interactions energy: -376.276 where: short stacking energy: -142.446 Base-Backbone interact. energy: 7.101 local terms energy: -136.094359 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -36.571 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -478.122445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.122445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.971020 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -134.582 Base-Backbone interact. energy: -0.768 local terms energy: -117.386055 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -453.756008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.756008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.610593 (E_RNA) where: Base-Base interactions energy: -333.717 where: short stacking energy: -116.732 Base-Backbone interact. energy: -0.140 local terms energy: -120.754082 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -33.106 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: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -455.932787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.932787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.842000 (E_RNA) where: Base-Base interactions energy: -331.675 where: short stacking energy: -121.235 Base-Backbone interact. energy: 0.332 local terms energy: -129.796687 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -14.587 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -577.220061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.220061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.378364 (E_RNA) where: Base-Base interactions energy: -413.288 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.740 local terms energy: -163.351137 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -34.441 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -52.434 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: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -568.565761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.565761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745193 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -162.320 Base-Backbone interact. energy: -0.158 local terms energy: -163.577859 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -557.137795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.137795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.435553 (E_RNA) where: Base-Base interactions energy: -396.020 where: short stacking energy: -162.464 Base-Backbone interact. energy: -0.062 local terms energy: -162.213910 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -552.612349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.612349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.189513 (E_RNA) where: Base-Base interactions energy: -404.244 where: short stacking energy: -162.572 Base-Backbone interact. energy: -0.016 local terms energy: -150.050742 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -549.105100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.105100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.590526 (E_RNA) where: Base-Base interactions energy: -398.862 where: short stacking energy: -155.649 Base-Backbone interact. energy: 0.130 local terms energy: -150.858349 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -45.095 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: 161 Temperature: 1.150000 Total energy: -540.181244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.181244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.513765 (E_RNA) where: Base-Base interactions energy: -388.234 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.043 local terms energy: -152.236486 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -44.301 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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -506.283715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.283715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.069023 (E_RNA) where: Base-Base interactions energy: -381.077 where: short stacking energy: -142.421 Base-Backbone interact. energy: 2.743 local terms energy: -128.734876 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -37.650 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -486.831833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.831833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.157948 (E_RNA) where: Base-Base interactions energy: -363.780 where: short stacking energy: -135.043 Base-Backbone interact. energy: -0.015 local terms energy: -123.362599 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -35.388 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: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -458.622877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.622877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.139293 (E_RNA) where: Base-Base interactions energy: -345.724 where: short stacking energy: -129.163 Base-Backbone interact. energy: 0.420 local terms energy: -114.835286 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -461.515565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.515565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.245140 (E_RNA) where: Base-Base interactions energy: -340.275 where: short stacking energy: -126.327 Base-Backbone interact. energy: 2.814 local terms energy: -125.738861 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -578.056766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.056766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.186326 (E_RNA) where: Base-Base interactions energy: -416.933 where: short stacking energy: -164.055 Base-Backbone interact. energy: -0.001 local terms energy: -161.252874 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -52.570 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -567.006064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.042385 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -158.797 Base-Backbone interact. energy: -0.089 local terms energy: -162.201031 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -48.937 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: 162 Temperature: 1.000000 Total energy: -564.765714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.765714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.423152 (E_RNA) where: Base-Base interactions energy: -406.949 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.001 local terms energy: -158.740151 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -561.907017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.907017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079888 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.002 local terms energy: -154.364970 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -47.835 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: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -551.416473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.416473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.599604 (E_RNA) where: Base-Base interactions energy: -398.510 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.010 local terms energy: -153.079634 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.314 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -545.461948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.461948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.760094 (E_RNA) where: Base-Base interactions energy: -401.420 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.001 local terms energy: -144.703436 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -494.742251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.742251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.016730 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.826 local terms energy: -128.171034 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -35.321 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: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -483.019420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.019420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.547480 (E_RNA) where: Base-Base interactions energy: -362.724 where: short stacking energy: -138.062 Base-Backbone interact. energy: -0.448 local terms energy: -120.443789 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -467.258503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.258503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.581982 (E_RNA) where: Base-Base interactions energy: -347.162 where: short stacking energy: -127.198 Base-Backbone interact. energy: -0.773 local terms energy: -120.611069 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -430.356043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.356043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.346882 (E_RNA) where: Base-Base interactions energy: -328.781 where: short stacking energy: -121.238 Base-Backbone interact. energy: -0.145 local terms energy: -102.420298 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -28.212 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: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -583.146221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.146221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.228925 (E_RNA) where: Base-Base interactions energy: -422.100 where: short stacking energy: -169.661 Base-Backbone interact. energy: -0.000 local terms energy: -161.969312 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -564.553500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.553500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.799906 (E_RNA) where: Base-Base interactions energy: -400.646 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.166 local terms energy: -165.201959 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -34.973 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -563.683379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.683379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.902948 (E_RNA) where: Base-Base interactions energy: -405.759 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.217 local terms energy: -158.275390 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -554.664575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.664575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.840245 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -156.869 Base-Backbone interact. energy: 1.200 local terms energy: -149.812812 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -43.933 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: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -552.680687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.680687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.794029 (E_RNA) where: Base-Base interactions energy: -396.592 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.295 local terms energy: -155.907144 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -49.438 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -509.506299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.506299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.266498 (E_RNA) where: Base-Base interactions energy: -369.221 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.050 local terms energy: -140.995429 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -37.998 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: 7, replica: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -525.296582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.296582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.823637 (E_RNA) where: Base-Base interactions energy: -386.069 where: short stacking energy: -146.759 Base-Backbone interact. energy: -0.008 local terms energy: -139.746219 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -47.306 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -468.076058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.076058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.622056 (E_RNA) where: Base-Base interactions energy: -342.872 where: short stacking energy: -133.684 Base-Backbone interact. energy: -0.585 local terms energy: -126.165380 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 1.546 (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: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -466.269971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.269971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.057435 (E_RNA) where: Base-Base interactions energy: -344.628 where: short stacking energy: -126.739 Base-Backbone interact. energy: -0.776 local terms energy: -121.677392 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -445.493016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.493016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.717419 (E_RNA) where: Base-Base interactions energy: -319.423 where: short stacking energy: -117.390 Base-Backbone interact. energy: 0.029 local terms energy: -131.323390 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -570.629271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.986032 (E_RNA) where: Base-Base interactions energy: -409.950 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.049 local terms energy: -162.215602 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -567.323474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.323474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.423507 (E_RNA) where: Base-Base interactions energy: -405.850 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.034 local terms energy: -161.539485 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -48.102 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: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -552.761371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.761371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.863786 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.090 local terms energy: -154.124757 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -45.871 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -569.089074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.089074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166582 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.004 local terms energy: -160.844958 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.339 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: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -536.229106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.229106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.476735 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.009 local terms energy: -151.453198 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -505.385843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.385843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.944277 (E_RNA) where: Base-Base interactions energy: -365.553 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.108 local terms energy: -140.283883 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -37.829 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: 7, replica: 1 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -529.329977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.329977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.491208 (E_RNA) where: Base-Base interactions energy: -387.328 where: short stacking energy: -145.911 Base-Backbone interact. energy: -0.200 local terms energy: -141.962906 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -39.762 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -454.445335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.445335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.250835 (E_RNA) where: Base-Base interactions energy: -337.986 where: short stacking energy: -125.320 Base-Backbone interact. energy: 2.772 local terms energy: -120.171121 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -460.441567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.441567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.420606 (E_RNA) where: Base-Base interactions energy: -347.685 where: short stacking energy: -131.541 Base-Backbone interact. energy: -0.561 local terms energy: -114.175372 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -461.239481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.239481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.687411 (E_RNA) where: Base-Base interactions energy: -339.256 where: short stacking energy: -124.306 Base-Backbone interact. energy: 1.207 local terms energy: -124.638140 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 1.448 (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: 165 Temperature: 0.900000 Total energy: -576.051665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.051665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.324036 (E_RNA) where: Base-Base interactions energy: -413.881 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.297 local terms energy: -162.146106 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -49.643 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: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -569.808646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.288714 (E_RNA) where: Base-Base interactions energy: -405.764 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.006 local terms energy: -164.518624 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -49.737 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: 3, replica: 2 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -552.579567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.579567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.881908 (E_RNA) where: Base-Base interactions energy: -407.300 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.029 local terms energy: -145.553296 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -45.699 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: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -556.963360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.963360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.185370 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.077 local terms energy: -138.031250 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -50.899 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: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -547.568343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.568343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762002 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.157 local terms energy: -156.759966 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -535.949486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.949486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.304252 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.950 local terms energy: -137.460241 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -44.313 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: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -503.835692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.835692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.243172 (E_RNA) where: Base-Base interactions energy: -370.502 where: short stacking energy: -141.782 Base-Backbone interact. energy: -0.175 local terms energy: -133.566665 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -37.754 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: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -452.968539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.968539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.780099 (E_RNA) where: Base-Base interactions energy: -337.241 where: short stacking energy: -130.101 Base-Backbone interact. energy: -0.354 local terms energy: -116.185010 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -30.539 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: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -453.702313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.702313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.199098 (E_RNA) where: Base-Base interactions energy: -344.317 where: short stacking energy: -136.595 Base-Backbone interact. energy: 2.902 local terms energy: -113.784194 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -32.675 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -436.947350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.947350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.527506 (E_RNA) where: Base-Base interactions energy: -325.158 where: short stacking energy: -120.030 Base-Backbone interact. energy: 2.070 local terms energy: -115.982316 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -576.590224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.590224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.898904 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -160.793 Base-Backbone interact. energy: 1.258 local terms energy: -166.884588 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.647 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: 5 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -570.208939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.208939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384116 (E_RNA) where: Base-Base interactions energy: -412.733 where: short stacking energy: -158.636 Base-Backbone interact. energy: 0.816 local terms energy: -158.466427 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -48.413 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -554.329931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.329931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.488984 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -161.626 Base-Backbone interact. energy: -1.110 local terms energy: -150.718341 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -47.612 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: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -562.683298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.683298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.458470 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.293 local terms energy: -163.482488 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -48.861 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: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -549.771758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.771758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.875790 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -156.866 Base-Backbone interact. energy: -0.059 local terms energy: -152.945474 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -47.521 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: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -541.694433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.694433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.074403 (E_RNA) where: Base-Base interactions energy: -396.970 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.608 local terms energy: -144.495562 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -49.703 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -521.378785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.378785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.088652 (E_RNA) where: Base-Base interactions energy: -386.231 where: short stacking energy: -138.868 Base-Backbone interact. energy: 1.304 local terms energy: -137.161692 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -35.836 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: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -446.565215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.565215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.514680 (E_RNA) where: Base-Base interactions energy: -328.541 where: short stacking energy: -118.803 Base-Backbone interact. energy: -0.344 local terms energy: -118.630072 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -440.423558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.423558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.753301 (E_RNA) where: Base-Base interactions energy: -324.962 where: short stacking energy: -112.752 Base-Backbone interact. energy: -0.344 local terms energy: -115.446889 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -31.017 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: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -429.619869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.619869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.059214 (E_RNA) where: Base-Base interactions energy: -327.065 where: short stacking energy: -115.999 Base-Backbone interact. energy: -1.020 local terms energy: -105.974652 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -30.234 Dist. restrs. and SS energy: 4.439 (S_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: 167 Temperature: 0.900000 Total energy: -584.318107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.318107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.608746 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -162.995 Base-Backbone interact. energy: -0.361 local terms energy: -171.766490 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -47.806 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: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -574.041098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.041098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.138961 (E_RNA) where: Base-Base interactions energy: -406.339 where: short stacking energy: -157.436 Base-Backbone interact. energy: 0.571 local terms energy: -168.687317 where: bonds (distance) C4'-P energy: -31.364 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -567.601381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.601381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.781268 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.014 local terms energy: -157.609940 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.319 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: 167 Temperature: 1.050000 Total energy: -538.538079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.538079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.835133 (E_RNA) where: Base-Base interactions energy: -386.806 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.080 local terms energy: -151.949296 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -42.489 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: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -538.942076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.942076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.135826 (E_RNA) where: Base-Base interactions energy: -391.728 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.798 local terms energy: -146.610766 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.015 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -542.624367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.624367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.677462 (E_RNA) where: Base-Base interactions energy: -395.722 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.005 local terms energy: -146.950235 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.617 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: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -514.177690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.177690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.500732 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -144.395 Base-Backbone interact. energy: 0.328 local terms energy: -132.488408 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -445.744401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.744401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.335949 (E_RNA) where: Base-Base interactions energy: -332.600 where: short stacking energy: -123.054 Base-Backbone interact. energy: -1.302 local terms energy: -113.433474 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -444.501110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.501110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.054813 (E_RNA) where: Base-Base interactions energy: -329.306 where: short stacking energy: -109.349 Base-Backbone interact. energy: 0.775 local terms energy: -116.523909 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -27.846 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: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -447.916453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.916453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.741260 (E_RNA) where: Base-Base interactions energy: -333.996 where: short stacking energy: -114.865 Base-Backbone interact. energy: -0.102 local terms energy: -114.643348 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -27.096 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: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -574.597998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.597998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.835869 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.125 local terms energy: -156.933777 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -576.083276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.083276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.230875 (E_RNA) where: Base-Base interactions energy: -414.573 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.245 local terms energy: -161.413126 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -45.833 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -565.537245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.537245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.955912 (E_RNA) where: Base-Base interactions energy: -403.546 where: short stacking energy: -156.635 Base-Backbone interact. energy: -0.854 local terms energy: -162.432211 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -542.961286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.961286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.532197 (E_RNA) where: Base-Base interactions energy: -397.111 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.002 local terms energy: -147.021528 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -44.741 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -547.759614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.759614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917888 (E_RNA) where: Base-Base interactions energy: -399.659 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.004 local terms energy: -148.254944 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -45.801 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: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -546.854511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.854511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.973965 (E_RNA) where: Base-Base interactions energy: -395.056 where: short stacking energy: -148.929 Base-Backbone interact. energy: -0.241 local terms energy: -151.677418 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -50.518 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -503.844421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.844421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.436957 (E_RNA) where: Base-Base interactions energy: -369.982 where: short stacking energy: -133.710 Base-Backbone interact. energy: -1.161 local terms energy: -133.294461 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -37.690 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: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -454.038453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.038453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.470346 (E_RNA) where: Base-Base interactions energy: -349.880 where: short stacking energy: -130.397 Base-Backbone interact. energy: 4.869 local terms energy: -112.458804 where: bonds (distance) C4'-P energy: -10.115 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 3.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -441.243128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.243128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.064311 (E_RNA) where: Base-Base interactions energy: -329.221 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.444 local terms energy: -114.399368 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -420.957415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.957415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.608343 (E_RNA) where: Base-Base interactions energy: -315.912 where: short stacking energy: -110.107 Base-Backbone interact. energy: 0.534 local terms energy: -110.230827 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -20.762 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -577.328644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.328644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.503413 (E_RNA) where: Base-Base interactions energy: -417.893 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.001 local terms energy: -161.976448 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -571.331413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.331413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647381 (E_RNA) where: Base-Base interactions energy: -416.357 where: short stacking energy: -164.730 Base-Backbone interact. energy: -0.044 local terms energy: -155.247140 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -50.250 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: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -565.724410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.724410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.884202 (E_RNA) where: Base-Base interactions energy: -407.893 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.011 local terms energy: -157.980648 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -46.886 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: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -555.917113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.917113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.240287 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.218 local terms energy: -153.318579 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -48.039 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: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -550.946998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.946998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.306822 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -151.603 Base-Backbone interact. energy: -0.000 local terms energy: -157.507281 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -27.379 tors. eta vs tors. theta energy: -48.245 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: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -542.463487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.463487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.708834 (E_RNA) where: Base-Base interactions energy: -394.996 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.027 local terms energy: -147.685398 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.641 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -484.601809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.601809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.045596 (E_RNA) where: Base-Base interactions energy: -358.329 where: short stacking energy: -125.207 Base-Backbone interact. energy: -0.162 local terms energy: -126.554681 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -37.968 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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -433.260522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.260522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.480331 (E_RNA) where: Base-Base interactions energy: -311.985 where: short stacking energy: -115.077 Base-Backbone interact. energy: 0.787 local terms energy: -124.282091 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -28.113 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -413.077499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.077499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.849693 (E_RNA) where: Base-Base interactions energy: -296.097 where: short stacking energy: -112.352 Base-Backbone interact. energy: -1.528 local terms energy: -125.224025 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 9.772 (S_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: 169 Temperature: 1.350000 Total energy: -455.172904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.172904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.350432 (E_RNA) where: Base-Base interactions energy: -340.364 where: short stacking energy: -129.396 Base-Backbone interact. energy: 0.486 local terms energy: -116.472197 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -33.464 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: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -578.987927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.987927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.185472 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -162.476 Base-Backbone interact. energy: -0.337 local terms energy: -159.993241 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -571.187571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.187571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.433458 (E_RNA) where: Base-Base interactions energy: -410.527 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.005 local terms energy: -160.900661 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -49.620 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: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -553.218670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.357546 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -158.694 Base-Backbone interact. energy: -0.007 local terms energy: -140.648160 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -46.642 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: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -564.370545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.370545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645576 (E_RNA) where: Base-Base interactions energy: -408.045 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.007 local terms energy: -156.593084 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -37.119 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -45.988 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: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -555.728482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.728482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.948910 (E_RNA) where: Base-Base interactions energy: -406.517 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.046 local terms energy: -149.385727 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -49.759 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: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -530.155773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.155773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.702739 (E_RNA) where: Base-Base interactions energy: -387.702 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.002 local terms energy: -142.998684 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -41.827 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: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -457.157530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.157530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.425234 (E_RNA) where: Base-Base interactions energy: -329.606 where: short stacking energy: -116.614 Base-Backbone interact. energy: -0.938 local terms energy: -130.801323 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -490.765716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.765716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.378967 (E_RNA) where: Base-Base interactions energy: -365.034 where: short stacking energy: -137.554 Base-Backbone interact. energy: -0.370 local terms energy: -125.975397 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -36.472 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: 170 Temperature: 1.300000 Total energy: -454.254680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.254680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.602595 (E_RNA) where: Base-Base interactions energy: -344.136 where: short stacking energy: -128.183 Base-Backbone interact. energy: 0.712 local terms energy: -113.178533 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -440.431860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.431860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.898509 (E_RNA) where: Base-Base interactions energy: -327.253 where: short stacking energy: -121.238 Base-Backbone interact. energy: 2.271 local terms energy: -121.916767 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -583.979302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.100181 (E_RNA) where: Base-Base interactions energy: -415.611 where: short stacking energy: -164.573 Base-Backbone interact. energy: -0.001 local terms energy: -169.781989 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -569.369425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.369425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.649178 (E_RNA) where: Base-Base interactions energy: -403.615 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.290 local terms energy: -165.744698 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -47.338 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -560.960139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.960139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.355467 (E_RNA) where: Base-Base interactions energy: -404.958 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.018 local terms energy: -157.320502 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -544.589334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.589334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.746144 (E_RNA) where: Base-Base interactions energy: -407.230 where: short stacking energy: -157.705 Base-Backbone interact. energy: -0.043 local terms energy: -137.473298 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -49.024 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: 171 Temperature: 1.100000 Total energy: -553.899259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.899259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.148549 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -157.105 Base-Backbone interact. energy: -0.000 local terms energy: -156.269928 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -47.779 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -538.838740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.112586 (E_RNA) where: Base-Base interactions energy: -397.239 where: short stacking energy: -157.065 Base-Backbone interact. energy: -0.099 local terms energy: -141.774465 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -42.508 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: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -470.308518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.308518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.682590 (E_RNA) where: Base-Base interactions energy: -348.225 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.025 local terms energy: -123.432087 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -467.208578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.208578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.858728 (E_RNA) where: Base-Base interactions energy: -333.529 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.030 local terms energy: -134.299694 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.650 (S_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: 171 Temperature: 1.300000 Total energy: -476.652927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.652927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.876194 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -130.654 Base-Backbone interact. energy: 0.843 local terms energy: -115.947756 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -33.949 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: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -458.195649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.232092 (E_RNA) where: Base-Base interactions energy: -347.367 where: short stacking energy: -128.633 Base-Backbone interact. energy: 6.204 local terms energy: -118.071955 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -33.526 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -576.266330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.266330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.548789 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.002 local terms energy: -164.825225 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -50.675 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: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -572.052529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.438639 (E_RNA) where: Base-Base interactions energy: -413.597 where: short stacking energy: -170.451 Base-Backbone interact. energy: -0.127 local terms energy: -158.715176 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.191 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: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -563.285770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.285770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.521309 (E_RNA) where: Base-Base interactions energy: -414.002 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.050 local terms energy: -149.468701 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -49.134 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: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -556.222073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.222073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.636723 (E_RNA) where: Base-Base interactions energy: -401.572 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.005 local terms energy: -155.060450 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -48.820 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: 172 Temperature: 1.100000 Total energy: -550.511044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.511044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.701130 (E_RNA) where: Base-Base interactions energy: -398.197 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.016 local terms energy: -152.488229 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -47.857 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: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -545.595032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.595032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.993628 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.000 local terms energy: -150.779902 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -46.813 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: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -457.733343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.733343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.137694 (E_RNA) where: Base-Base interactions energy: -342.710 where: short stacking energy: -121.783 Base-Backbone interact. energy: -0.406 local terms energy: -118.021362 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -445.563901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.563901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.260609 (E_RNA) where: Base-Base interactions energy: -325.056 where: short stacking energy: -121.444 Base-Backbone interact. energy: -0.133 local terms energy: -123.071757 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -478.644558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.644558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.023271 (E_RNA) where: Base-Base interactions energy: -338.816 where: short stacking energy: -135.036 Base-Backbone interact. energy: -1.051 local terms energy: -141.156202 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 2.379 (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: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -463.762323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.762323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.827269 (E_RNA) where: Base-Base interactions energy: -344.636 where: short stacking energy: -125.828 Base-Backbone interact. energy: -0.858 local terms energy: -121.334026 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -34.084 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: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -580.852483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.852483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.008406 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -168.951 Base-Backbone interact. energy: -0.097 local terms energy: -165.301173 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.044 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: 173 Temperature: 0.950000 Total energy: -574.922869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.922869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.366118 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -163.188 Base-Backbone interact. energy: -0.002 local terms energy: -157.954053 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -49.898 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: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -576.942989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.942989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.079097 (E_RNA) where: Base-Base interactions energy: -412.515 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.215 local terms energy: -164.349292 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -46.404 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: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -553.554506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.554506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.664144 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.004 local terms energy: -150.072756 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -44.827 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: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -550.960788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.960788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.940348 (E_RNA) where: Base-Base interactions energy: -393.080 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.080 local terms energy: -158.953906 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -469.233990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.233990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.103539 (E_RNA) where: Base-Base interactions energy: -336.135 where: short stacking energy: -125.517 Base-Backbone interact. energy: -1.019 local terms energy: -132.949071 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -31.193 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: 7, replica: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -542.462355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.462355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.693444 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.012 local terms energy: -153.496064 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -47.626 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: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -464.572813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.572813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.562442 (E_RNA) where: Base-Base interactions energy: -335.365 where: short stacking energy: -127.741 Base-Backbone interact. energy: -1.622 local terms energy: -129.575216 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -482.770022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.770022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.640953 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -142.871 Base-Backbone interact. energy: 3.606 local terms energy: -123.807220 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -36.744 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: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -449.890028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.890028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.256176 (E_RNA) where: Base-Base interactions energy: -340.923 where: short stacking energy: -129.263 Base-Backbone interact. energy: 0.285 local terms energy: -111.617586 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 2.366 (S_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: 174 Temperature: 0.900000 Total energy: -581.613124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.613124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636217 (E_RNA) where: Base-Base interactions energy: -418.178 where: short stacking energy: -166.255 Base-Backbone interact. energy: -0.002 local terms energy: -163.456062 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.023 (S_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: -572.659972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.914156 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -156.599 Base-Backbone interact. energy: 0.737 local terms energy: -162.516372 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.037 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: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -566.203638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.203638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.710904 (E_RNA) where: Base-Base interactions energy: -404.711 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.001 local terms energy: -161.998314 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -49.051 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: 4, replica: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -547.965040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.965040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.070931 (E_RNA) where: Base-Base interactions energy: -391.897 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.000 local terms energy: -156.173521 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -47.832 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: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -551.142442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.142442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.298779 (E_RNA) where: Base-Base interactions energy: -389.460 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.582 local terms energy: -161.433746 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -469.675107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.675107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.570631 (E_RNA) where: Base-Base interactions energy: -334.472 where: short stacking energy: -125.678 Base-Backbone interact. energy: 0.353 local terms energy: -137.451571 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -32.577 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -535.721523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.721523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.340795 (E_RNA) where: Base-Base interactions energy: -388.450 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.087 local terms energy: -150.108979 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -450.130127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.130127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.581546 (E_RNA) where: Base-Base interactions energy: -323.956 where: short stacking energy: -130.404 Base-Backbone interact. energy: -0.055 local terms energy: -128.570285 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 2.451 (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: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -458.678231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.678231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.826641 (E_RNA) where: Base-Base interactions energy: -344.011 where: short stacking energy: -126.253 Base-Backbone interact. energy: 0.245 local terms energy: -120.061236 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -469.426705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.426705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.543207 (E_RNA) where: Base-Base interactions energy: -355.613 where: short stacking energy: -134.732 Base-Backbone interact. energy: 1.207 local terms energy: -117.233898 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -583.570809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.570809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805306 (E_RNA) where: Base-Base interactions energy: -418.365 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.003 local terms energy: -165.437617 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -50.278 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: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -576.363974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.363974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.708443 (E_RNA) where: Base-Base interactions energy: -412.415 where: short stacking energy: -169.113 Base-Backbone interact. energy: -0.582 local terms energy: -163.711079 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -49.612 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: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -561.499034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.499034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.724466 (E_RNA) where: Base-Base interactions energy: -403.025 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.581 local terms energy: -158.118049 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -47.094 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: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -566.795017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.795017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.505711 (E_RNA) where: Base-Base interactions energy: -406.351 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.424 local terms energy: -160.730636 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -49.612 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -546.542979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.154735 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.076 local terms energy: -150.075260 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -48.042 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: 1 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -546.659260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.659260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.970216 (E_RNA) where: Base-Base interactions energy: -397.517 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.608 local terms energy: -148.868434 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -462.074209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.074209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.454321 (E_RNA) where: Base-Base interactions energy: -343.857 where: short stacking energy: -124.490 Base-Backbone interact. energy: 5.618 local terms energy: -126.215593 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 2.380 (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: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -489.580804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.580804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.659168 (E_RNA) where: Base-Base interactions energy: -370.040 where: short stacking energy: -139.000 Base-Backbone interact. energy: 8.236 local terms energy: -128.854989 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -37.754 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: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -437.227393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.227393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.194794 (E_RNA) where: Base-Base interactions energy: -311.685 where: short stacking energy: -120.762 Base-Backbone interact. energy: -0.766 local terms energy: -128.743482 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -474.722841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.722841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.728310 (E_RNA) where: Base-Base interactions energy: -349.727 where: short stacking energy: -125.762 Base-Backbone interact. energy: 0.777 local terms energy: -126.778082 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -35.527 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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -579.683748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.683748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.010755 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -170.620 Base-Backbone interact. energy: -0.002 local terms energy: -160.943034 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.688 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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -569.148003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.148003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.274614 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.024 local terms energy: -152.938945 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -47.270 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: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -563.114123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.114123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.388063 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.105 local terms energy: -150.607227 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -46.874 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: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -555.621546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.621546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.883278 (E_RNA) where: Base-Base interactions energy: -395.717 where: short stacking energy: -158.384 Base-Backbone interact. energy: -0.005 local terms energy: -160.161356 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -47.639 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: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -539.417427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.417427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.654303 (E_RNA) where: Base-Base interactions energy: -397.396 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.001 local terms energy: -142.257040 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -44.209 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: 6, replica: 1 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -542.554953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.554953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.981278 (E_RNA) where: Base-Base interactions energy: -399.015 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.003 local terms energy: -143.963557 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -44.503 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: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -479.473341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.473341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.535248 (E_RNA) where: Base-Base interactions energy: -355.280 where: short stacking energy: -139.382 Base-Backbone interact. energy: -0.691 local terms energy: -124.564513 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -32.548 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -461.780920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.780920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.037507 (E_RNA) where: Base-Base interactions energy: -326.274 where: short stacking energy: -126.400 Base-Backbone interact. energy: 0.272 local terms energy: -139.373782 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -489.202869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.202869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.088367 (E_RNA) where: Base-Base interactions energy: -353.091 where: short stacking energy: -128.715 Base-Backbone interact. energy: 0.578 local terms energy: -137.574951 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.234 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: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -448.837099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.837099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.217878 (E_RNA) where: Base-Base interactions energy: -313.615 where: short stacking energy: -113.734 Base-Backbone interact. energy: -0.635 local terms energy: -135.967809 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -586.689363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.881815 (E_RNA) where: Base-Base interactions energy: -419.944 where: short stacking energy: -166.055 Base-Backbone interact. energy: -0.333 local terms energy: -166.604519 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -32.829 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -48.277 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: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -570.515072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.829776 (E_RNA) where: Base-Base interactions energy: -416.153 where: short stacking energy: -163.180 Base-Backbone interact. energy: -0.001 local terms energy: -154.676389 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -49.925 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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -569.553011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.553011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.008836 (E_RNA) where: Base-Base interactions energy: -415.432 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.041 local terms energy: -154.536177 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -47.569 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: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -558.874129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.874129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.978288 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.637 local terms energy: -160.663588 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -548.863570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.863570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203088 (E_RNA) where: Base-Base interactions energy: -396.548 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.247 local terms energy: -152.408099 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -47.067 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: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -540.924686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.924686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.160557 (E_RNA) where: Base-Base interactions energy: -384.857 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.004 local terms energy: -157.059749 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -465.499350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.499350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.302733 (E_RNA) where: Base-Base interactions energy: -335.498 where: short stacking energy: -125.729 Base-Backbone interact. energy: 3.936 local terms energy: -138.740780 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -491.487787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.487787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.134386 (E_RNA) where: Base-Base interactions energy: -367.193 where: short stacking energy: -141.445 Base-Backbone interact. energy: 3.346 local terms energy: -128.287503 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.647 (S_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: 177 Temperature: 1.300000 Total energy: -454.278409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.278409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.100429 (E_RNA) where: Base-Base interactions energy: -333.984 where: short stacking energy: -127.820 Base-Backbone interact. energy: -0.144 local terms energy: -120.972823 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.822 (S_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: 177 Temperature: 1.350000 Total energy: -438.558787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.558787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.891577 (E_RNA) where: Base-Base interactions energy: -320.274 where: short stacking energy: -120.493 Base-Backbone interact. energy: -1.580 local terms energy: -120.037362 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -584.841797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.841797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.041659 (E_RNA) where: Base-Base interactions energy: -420.379 where: short stacking energy: -172.184 Base-Backbone interact. energy: -0.001 local terms energy: -164.661612 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -50.928 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: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -581.323226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.323226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.037416 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.171 local terms energy: -170.043910 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.714 (S_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: 178 Temperature: 1.000000 Total energy: -578.770980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.858187 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -166.715 Base-Backbone interact. energy: -0.043 local terms energy: -167.314002 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -48.310 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -565.033324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.033324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.365399 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -160.318 Base-Backbone interact. energy: -0.177 local terms energy: -157.060700 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -46.044 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: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -547.895631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.895631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.464676 (E_RNA) where: Base-Base interactions energy: -398.706 where: short stacking energy: -153.293 Base-Backbone interact. energy: -0.024 local terms energy: -150.222280 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -534.544901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.544901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.901748 (E_RNA) where: Base-Base interactions energy: -395.185 where: short stacking energy: -158.827 Base-Backbone interact. energy: -1.103 local terms energy: -138.612908 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -44.244 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: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -496.857719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.857719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.271576 (E_RNA) where: Base-Base interactions energy: -366.094 where: short stacking energy: -139.048 Base-Backbone interact. energy: -0.381 local terms energy: -130.796620 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -35.557 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: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -448.326850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.326850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.878149 (E_RNA) where: Base-Base interactions energy: -334.148 where: short stacking energy: -116.340 Base-Backbone interact. energy: 2.033 local terms energy: -116.762833 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -30.138 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: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -440.155221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.155221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.874216 (E_RNA) where: Base-Base interactions energy: -328.374 where: short stacking energy: -120.072 Base-Backbone interact. energy: -0.611 local terms energy: -114.356956 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -29.632 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -445.160488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.160488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.452038 (E_RNA) where: Base-Base interactions energy: -323.659 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.633 local terms energy: -123.159174 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 2.292 (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: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -581.530055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.530055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.685066 (E_RNA) where: Base-Base interactions energy: -412.455 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.578 local terms energy: -168.652065 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -49.115 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: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -567.765367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.765367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991945 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.005 local terms energy: -150.661358 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -47.120 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -568.695354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.695354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.732913 (E_RNA) where: Base-Base interactions energy: -413.456 where: short stacking energy: -161.008 Base-Backbone interact. energy: -0.000 local terms energy: -155.276387 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.038 (S_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: 179 Temperature: 1.050000 Total energy: -564.451837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.451837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.864938 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.000 local terms energy: -166.028226 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -559.942166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.219495 (E_RNA) where: Base-Base interactions energy: -406.130 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.009 local terms energy: -154.381362 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -535.351824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.351824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.698047 (E_RNA) where: Base-Base interactions energy: -388.525 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.086 local terms energy: -147.086740 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -49.313 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -489.667570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.667570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.121792 (E_RNA) where: Base-Base interactions energy: -361.848 where: short stacking energy: -136.463 Base-Backbone interact. energy: 0.693 local terms energy: -128.966576 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -31.472 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: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -465.482642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.482642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.200427 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -127.094 Base-Backbone interact. energy: -0.139 local terms energy: -131.260000 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -475.225999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.225999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.683302 (E_RNA) where: Base-Base interactions energy: -353.726 where: short stacking energy: -128.160 Base-Backbone interact. energy: 1.319 local terms energy: -125.905134 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -441.609409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.609409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.609855 (E_RNA) where: Base-Base interactions energy: -327.997 where: short stacking energy: -122.612 Base-Backbone interact. energy: -0.574 local terms energy: -116.039332 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 3.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -574.184852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.458519 (E_RNA) where: Base-Base interactions energy: -416.836 where: short stacking energy: -165.226 Base-Backbone interact. energy: -0.016 local terms energy: -157.605898 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -47.674 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -575.084941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.084941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.566281 (E_RNA) where: Base-Base interactions energy: -416.086 where: short stacking energy: -170.343 Base-Backbone interact. energy: -0.153 local terms energy: -159.327255 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -51.236 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: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -564.397802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.397802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.519680 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.236 local terms energy: -154.290250 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -49.016 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: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -559.465894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.465894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793367 (E_RNA) where: Base-Base interactions energy: -411.393 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.003 local terms energy: -148.396991 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -46.679 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: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -548.833489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.904732 (E_RNA) where: Base-Base interactions energy: -401.661 where: short stacking energy: -153.647 Base-Backbone interact. energy: -0.007 local terms energy: -147.236889 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.071 (S_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: 180 Temperature: 1.150000 Total energy: -539.281577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.281577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.526491 (E_RNA) where: Base-Base interactions energy: -393.182 where: short stacking energy: -152.948 Base-Backbone interact. energy: -0.133 local terms energy: -146.308360 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -489.058207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.058207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.801424 (E_RNA) where: Base-Base interactions energy: -357.027 where: short stacking energy: -130.238 Base-Backbone interact. energy: 1.375 local terms energy: -134.149803 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -34.651 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: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -459.366742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.366742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.377919 (E_RNA) where: Base-Base interactions energy: -332.646 where: short stacking energy: -131.252 Base-Backbone interact. energy: -0.634 local terms energy: -129.098416 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -459.511535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.511535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.781847 (E_RNA) where: Base-Base interactions energy: -325.577 where: short stacking energy: -121.693 Base-Backbone interact. energy: -0.550 local terms energy: -135.654906 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -463.615128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.615128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.475688 (E_RNA) where: Base-Base interactions energy: -345.504 where: short stacking energy: -130.352 Base-Backbone interact. energy: 2.177 local terms energy: -122.148711 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -32.763 Dist. restrs. and SS energy: 1.861 (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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -571.740081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.740081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.902816 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -161.956 Base-Backbone interact. energy: -0.001 local terms energy: -160.501488 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -48.690 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: 5 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -572.864605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.864605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.112979 (E_RNA) where: Base-Base interactions energy: -420.671 where: short stacking energy: -164.559 Base-Backbone interact. energy: -0.493 local terms energy: -151.949221 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -47.506 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: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -572.372410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.372410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.656016 (E_RNA) where: Base-Base interactions energy: -402.805 where: short stacking energy: -159.680 Base-Backbone interact. energy: -0.272 local terms energy: -169.579066 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -52.173 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: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -543.194726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.194726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.445111 (E_RNA) where: Base-Base interactions energy: -390.222 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.335 local terms energy: -152.888532 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -44.069 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: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -549.790641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.790641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.018185 (E_RNA) where: Base-Base interactions energy: -403.630 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.314 local terms energy: -146.073881 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -45.382 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: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -541.349031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.663452 (E_RNA) where: Base-Base interactions energy: -396.847 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.048 local terms energy: -144.768399 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -42.429 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: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -483.744259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.744259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.511167 (E_RNA) where: Base-Base interactions energy: -352.114 where: short stacking energy: -134.785 Base-Backbone interact. energy: -1.002 local terms energy: -132.395163 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -458.016982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.016982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.915716 (E_RNA) where: Base-Base interactions energy: -341.039 where: short stacking energy: -129.371 Base-Backbone interact. energy: -0.434 local terms energy: -118.442253 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 1.899 (S_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: 181 Temperature: 1.300000 Total energy: -468.704746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.704746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.329118 (E_RNA) where: Base-Base interactions energy: -350.348 where: short stacking energy: -135.612 Base-Backbone interact. energy: 2.815 local terms energy: -122.796605 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 1.624 (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: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -451.635041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.635041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.855950 (E_RNA) where: Base-Base interactions energy: -335.612 where: short stacking energy: -130.791 Base-Backbone interact. energy: 5.130 local terms energy: -124.374468 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -582.165872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.165872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.633920 (E_RNA) where: Base-Base interactions energy: -411.586 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.010 local terms energy: -171.038252 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -49.037 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -576.923443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.065926 (E_RNA) where: Base-Base interactions energy: -408.943 where: short stacking energy: -166.391 Base-Backbone interact. energy: -0.003 local terms energy: -168.119210 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.417 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: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -566.375709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.375709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.498377 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.485 local terms energy: -154.656506 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -45.995 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: 10 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -550.865893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.865893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.158056 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -155.365 Base-Backbone interact. energy: -0.186 local terms energy: -144.200472 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -42.380 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: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -551.358923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.358923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.838348 (E_RNA) where: Base-Base interactions energy: -402.257 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.726 local terms energy: -148.855057 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -46.599 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: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -537.998227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.998227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.266386 (E_RNA) where: Base-Base interactions energy: -392.327 where: short stacking energy: -155.333 Base-Backbone interact. energy: -0.001 local terms energy: -146.571131 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.268 (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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -456.405434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.405434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.918860 (E_RNA) where: Base-Base interactions energy: -332.526 where: short stacking energy: -128.362 Base-Backbone interact. energy: -0.694 local terms energy: -124.699396 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -468.585135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.585135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.992642 (E_RNA) where: Base-Base interactions energy: -344.647 where: short stacking energy: -125.310 Base-Backbone interact. energy: -0.628 local terms energy: -123.717266 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.137 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: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -496.965086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.965086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.929440 (E_RNA) where: Base-Base interactions energy: -366.996 where: short stacking energy: -134.397 Base-Backbone interact. energy: -1.365 local terms energy: -129.568353 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -39.483 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -461.049425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.049425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.965906 (E_RNA) where: Base-Base interactions energy: -332.382 where: short stacking energy: -136.007 Base-Backbone interact. energy: 4.152 local terms energy: -135.735960 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -38.807 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -580.598726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.598726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.749142 (E_RNA) where: Base-Base interactions energy: -409.225 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.627 local terms energy: -170.896399 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -47.063 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: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -577.543101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.543101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.691717 (E_RNA) where: Base-Base interactions energy: -411.800 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.665 local terms energy: -165.226873 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -48.734 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: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -554.913935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.114786 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -156.006 Base-Backbone interact. energy: -0.010 local terms energy: -154.999025 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -44.592 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: 183 Temperature: 1.050000 Total energy: -556.845879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.489089 (E_RNA) where: Base-Base interactions energy: -394.210 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.314 local terms energy: -162.964897 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -33.504 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -45.758 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: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -536.887446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.887446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.442225 (E_RNA) where: Base-Base interactions energy: -395.704 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.001 local terms energy: -142.640376 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -551.032925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.211360 (E_RNA) where: Base-Base interactions energy: -399.583 where: short stacking energy: -152.090 Base-Backbone interact. energy: -0.003 local terms energy: -152.179917 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -472.037957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.037957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.545893 (E_RNA) where: Base-Base interactions energy: -354.356 where: short stacking energy: -130.031 Base-Backbone interact. energy: -0.931 local terms energy: -117.259406 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -35.896 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: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -475.497416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.497416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.745598 (E_RNA) where: Base-Base interactions energy: -344.241 where: short stacking energy: -124.596 Base-Backbone interact. energy: -0.288 local terms energy: -132.216876 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 1.248 (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: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -464.255868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.255868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.513220 (E_RNA) where: Base-Base interactions energy: -337.647 where: short stacking energy: -123.698 Base-Backbone interact. energy: 1.325 local terms energy: -130.190980 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -32.865 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -452.650898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.650898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.016193 (E_RNA) where: Base-Base interactions energy: -325.708 where: short stacking energy: -125.539 Base-Backbone interact. energy: 3.262 local terms energy: -133.569816 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -584.014406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.014406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.101879 (E_RNA) where: Base-Base interactions energy: -420.845 where: short stacking energy: -166.964 Base-Backbone interact. energy: -0.616 local terms energy: -162.640436 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.817 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: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -576.122274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.122274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.451151 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.009 local terms energy: -167.158106 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -46.958 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: 184 Temperature: 1.000000 Total energy: -560.560769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.560769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.823594 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -156.498 Base-Backbone interact. energy: -0.163 local terms energy: -158.832093 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -45.403 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -554.573620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.573620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663349 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.060 local terms energy: -151.291418 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -46.701 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: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -540.543651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.543651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.963570 (E_RNA) where: Base-Base interactions energy: -397.306 where: short stacking energy: -156.093 Base-Backbone interact. energy: -0.593 local terms energy: -143.438455 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -540.712671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.712671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.347806 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.155 local terms energy: -150.095200 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -455.590468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.590468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.605944 (E_RNA) where: Base-Base interactions energy: -336.765 where: short stacking energy: -120.333 Base-Backbone interact. energy: -0.792 local terms energy: -120.048587 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 2.015 (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: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -478.035960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.035960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.827556 (E_RNA) where: Base-Base interactions energy: -348.168 where: short stacking energy: -133.833 Base-Backbone interact. energy: 0.550 local terms energy: -132.209545 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -462.774697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.774697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.337690 (E_RNA) where: Base-Base interactions energy: -346.242 where: short stacking energy: -121.916 Base-Backbone interact. energy: -0.144 local terms energy: -116.952066 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -32.142 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -457.801527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.801527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.378125 (E_RNA) where: Base-Base interactions energy: -344.030 where: short stacking energy: -130.583 Base-Backbone interact. energy: 1.430 local terms energy: -118.777760 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -579.266514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.266514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.549345 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -162.720 Base-Backbone interact. energy: -0.001 local terms energy: -163.308942 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -48.409 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: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -570.304507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.304507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.450959 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.001 local terms energy: -157.298277 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.238 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: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -572.050033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.050033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243442 (E_RNA) where: Base-Base interactions energy: -409.668 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.050 local terms energy: -162.525349 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -51.656 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: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -569.198786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.198786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.380168 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -155.430 Base-Backbone interact. energy: 0.569 local terms energy: -162.639045 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -45.845 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: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -557.900849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.900849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.161575 (E_RNA) where: Base-Base interactions energy: -410.809 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.745 local terms energy: -148.032584 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -536.013567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.013567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.145712 (E_RNA) where: Base-Base interactions energy: -395.767 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.018 local terms energy: -140.360824 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -44.633 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -455.354117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.354117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.107386 (E_RNA) where: Base-Base interactions energy: -324.982 where: short stacking energy: -124.061 Base-Backbone interact. energy: 0.923 local terms energy: -133.048405 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 1.753 (S_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: 185 Temperature: 1.250000 Total energy: -481.215661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.215661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.571007 (E_RNA) where: Base-Base interactions energy: -353.056 where: short stacking energy: -134.378 Base-Backbone interact. energy: 0.543 local terms energy: -129.058139 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -33.617 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: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -474.614005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.614005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.005242 (E_RNA) where: Base-Base interactions energy: -345.066 where: short stacking energy: -125.714 Base-Backbone interact. energy: -0.004 local terms energy: -131.341986 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -447.341016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.341016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.206136 (E_RNA) where: Base-Base interactions energy: -335.193 where: short stacking energy: -124.199 Base-Backbone interact. energy: -0.479 local terms energy: -112.534050 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -31.518 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: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -574.676023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.676023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.780394 (E_RNA) where: Base-Base interactions energy: -406.189 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.019 local terms energy: -168.572434 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -49.416 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: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -582.606997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.606997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.828953 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.252 local terms energy: -162.264638 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -49.824 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: 3, replica: 5 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -564.665713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.665713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.038084 (E_RNA) where: Base-Base interactions energy: -411.047 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.004 local terms energy: -153.987443 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -46.406 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -557.030150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.425963 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.288 local terms energy: -158.797912 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -550.307559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.307559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.647008 (E_RNA) where: Base-Base interactions energy: -399.150 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.003 local terms energy: -151.983658 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -536.521383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.521383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.872329 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -146.347 Base-Backbone interact. energy: -0.192 local terms energy: -152.359282 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -44.486 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: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -481.465264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.465264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.687565 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -134.749 Base-Backbone interact. energy: -1.364 local terms energy: -131.859058 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -456.315317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.315317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.843812 (E_RNA) where: Base-Base interactions energy: -322.330 where: short stacking energy: -124.632 Base-Backbone interact. energy: -0.804 local terms energy: -135.709731 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 2.528 (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: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -481.294112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.294112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.220368 (E_RNA) where: Base-Base interactions energy: -358.443 where: short stacking energy: -123.917 Base-Backbone interact. energy: 0.545 local terms energy: -124.322333 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -454.339089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.339089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.052586 (E_RNA) where: Base-Base interactions energy: -341.445 where: short stacking energy: -124.052 Base-Backbone interact. energy: 1.574 local terms energy: -115.747826 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -573.010320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098677 (E_RNA) where: Base-Base interactions energy: -407.628 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.001 local terms energy: -165.469765 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -581.497277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.497277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.706300 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.002 local terms energy: -157.912200 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -47.072 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: 187 Temperature: 1.000000 Total energy: -565.540691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.540691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.730119 (E_RNA) where: Base-Base interactions energy: -404.519 where: short stacking energy: -155.817 Base-Backbone interact. energy: -0.002 local terms energy: -161.208389 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -45.315 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: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -568.030282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.328179 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -158.502 Base-Backbone interact. energy: -1.201 local terms energy: -154.757018 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -46.121 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -533.366924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.366924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.638632 (E_RNA) where: Base-Base interactions energy: -388.524 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.323 local terms energy: -144.791694 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -42.658 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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -535.986711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.986711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.305438 (E_RNA) where: Base-Base interactions energy: -391.806 where: short stacking energy: -156.350 Base-Backbone interact. energy: -0.008 local terms energy: -144.491246 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -47.223 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: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -483.576255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.576255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.784088 (E_RNA) where: Base-Base interactions energy: -355.313 where: short stacking energy: -134.423 Base-Backbone interact. energy: 1.087 local terms energy: -129.558141 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -35.075 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: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -492.914390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.914390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.657479 (E_RNA) where: Base-Base interactions energy: -362.993 where: short stacking energy: -137.117 Base-Backbone interact. energy: 0.702 local terms energy: -131.366603 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -35.610 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: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -460.958868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.958868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.319656 (E_RNA) where: Base-Base interactions energy: -346.869 where: short stacking energy: -138.543 Base-Backbone interact. energy: 5.342 local terms energy: -120.792496 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -35.157 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: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -466.611520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.611520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.402987 (E_RNA) where: Base-Base interactions energy: -349.687 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.122 local terms energy: -119.594333 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 2.791 (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: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -585.201216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.201216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482078 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.005 local terms energy: -168.834818 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.238 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: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -568.980731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.980731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.298003 (E_RNA) where: Base-Base interactions energy: -408.189 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.245 local terms energy: -160.864433 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -45.411 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: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -564.459994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.459994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568512 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.054 local terms energy: -162.371403 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -562.295904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.295904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.834118 (E_RNA) where: Base-Base interactions energy: -407.894 where: short stacking energy: -159.061 Base-Backbone interact. energy: -0.175 local terms energy: -154.764513 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -48.454 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -547.610597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.610597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.843241 (E_RNA) where: Base-Base interactions energy: -397.686 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.332 local terms energy: -151.835804 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -533.519401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.519401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.087517 (E_RNA) where: Base-Base interactions energy: -393.584 where: short stacking energy: -152.701 Base-Backbone interact. energy: -0.087 local terms energy: -140.417173 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -45.093 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: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -506.848072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.848072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.948601 (E_RNA) where: Base-Base interactions energy: -369.582 where: short stacking energy: -140.935 Base-Backbone interact. energy: -0.830 local terms energy: -137.535788 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 1.101 (S_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: 188 Temperature: 1.250000 Total energy: -454.937931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.937931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.413604 (E_RNA) where: Base-Base interactions energy: -344.807 where: short stacking energy: -129.749 Base-Backbone interact. energy: 5.492 local terms energy: -118.547561 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -29.803 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -482.751102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.751102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.663340 (E_RNA) where: Base-Base interactions energy: -354.536 where: short stacking energy: -129.522 Base-Backbone interact. energy: 0.650 local terms energy: -130.777151 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -446.714462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.714462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.250343 (E_RNA) where: Base-Base interactions energy: -324.319 where: short stacking energy: -129.056 Base-Backbone interact. energy: 1.013 local terms energy: -124.943957 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -582.316873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.316873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.541726 (E_RNA) where: Base-Base interactions energy: -422.739 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.000 local terms energy: -159.802578 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -51.093 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: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -575.158554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.158554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.415896 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.432 local terms energy: -156.379715 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.908 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -561.967368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.967368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.194223 (E_RNA) where: Base-Base interactions energy: -397.358 where: short stacking energy: -152.189 Base-Backbone interact. energy: -1.182 local terms energy: -163.654364 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -34.102 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.801 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: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -558.359749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.359749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.581278 (E_RNA) where: Base-Base interactions energy: -402.786 where: short stacking energy: -154.539 Base-Backbone interact. energy: -0.002 local terms energy: -155.793042 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -47.931 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -552.583186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.583186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.822379 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.000 local terms energy: -148.207994 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -47.665 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: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -531.101840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.101840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.692435 (E_RNA) where: Base-Base interactions energy: -382.623 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.013 local terms energy: -149.056514 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -44.540 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: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -493.262465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.262465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.927794 (E_RNA) where: Base-Base interactions energy: -366.468 where: short stacking energy: -135.320 Base-Backbone interact. energy: 6.032 local terms energy: -133.492031 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -35.795 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: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -465.849218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.849218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.863591 (E_RNA) where: Base-Base interactions energy: -344.222 where: short stacking energy: -120.900 Base-Backbone interact. energy: 0.227 local terms energy: -123.868413 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 2.014 (S_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: -456.802449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.802449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.721072 (E_RNA) where: Base-Base interactions energy: -340.968 where: short stacking energy: -132.176 Base-Backbone interact. energy: -0.408 local terms energy: -119.337784 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -447.007754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.007754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.343649 (E_RNA) where: Base-Base interactions energy: -331.860 where: short stacking energy: -127.786 Base-Backbone interact. energy: 0.554 local terms energy: -117.037451 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -30.263 Dist. restrs. and SS energy: 1.336 (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: 190 Temperature: 0.900000 Total energy: -566.266990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.266990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.402200 (E_RNA) where: Base-Base interactions energy: -413.857 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.157 local terms energy: -152.388772 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -48.321 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: 190 Temperature: 0.950000 Total energy: -572.330210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.330210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583915 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.356 local terms energy: -161.205662 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -49.042 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: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -559.745807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691781 (E_RNA) where: Base-Base interactions energy: -400.722 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.511 local terms energy: -160.293964 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -556.231167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.231167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342389 (E_RNA) where: Base-Base interactions energy: -399.971 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.009 local terms energy: -156.362441 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -50.004 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -564.653121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.653121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.774697 (E_RNA) where: Base-Base interactions energy: -407.863 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.391 local terms energy: -156.520805 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.474 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: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -525.802984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.802984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.065989 (E_RNA) where: Base-Base interactions energy: -379.853 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.291 local terms energy: -146.424738 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -483.806027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.806027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.371544 (E_RNA) where: Base-Base interactions energy: -364.295 where: short stacking energy: -128.231 Base-Backbone interact. energy: 0.910 local terms energy: -120.986049 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -29.828 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: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -496.548891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.548891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.465297 (E_RNA) where: Base-Base interactions energy: -368.103 where: short stacking energy: -134.105 Base-Backbone interact. energy: -0.285 local terms energy: -131.077284 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -34.321 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -455.070287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.070287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.660300 (E_RNA) where: Base-Base interactions energy: -338.112 where: short stacking energy: -127.935 Base-Backbone interact. energy: -0.545 local terms energy: -119.003057 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 2.590 (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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -465.854281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.854281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.827610 (E_RNA) where: Base-Base interactions energy: -360.902 where: short stacking energy: -133.471 Base-Backbone interact. energy: 0.788 local terms energy: -109.492719 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -588.419340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.419340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510610 (E_RNA) where: Base-Base interactions energy: -418.952 where: short stacking energy: -167.862 Base-Backbone interact. energy: -0.198 local terms energy: -169.481479 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -586.180055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.180055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.353608 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.042 local terms energy: -167.357607 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -34.808 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -50.860 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: 3, replica: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -569.888668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.888668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356346 (E_RNA) where: Base-Base interactions energy: -408.413 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.078 local terms energy: -161.891489 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -563.616372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.616372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.532404 (E_RNA) where: Base-Base interactions energy: -399.770 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.001 local terms energy: -164.760915 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -32.581 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -537.918190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.918190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.499036 (E_RNA) where: Base-Base interactions energy: -395.662 where: short stacking energy: -151.257 Base-Backbone interact. energy: 0.795 local terms energy: -143.631463 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -46.646 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: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -529.663696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.663696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.906628 (E_RNA) where: Base-Base interactions energy: -388.412 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.243 local terms energy: -141.251470 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -42.172 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -485.810611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.810611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.873966 (E_RNA) where: Base-Base interactions energy: -359.359 where: short stacking energy: -129.425 Base-Backbone interact. energy: 0.746 local terms energy: -130.593008 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -458.832586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.832586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.441126 (E_RNA) where: Base-Base interactions energy: -349.789 where: short stacking energy: -131.110 Base-Backbone interact. energy: -0.455 local terms energy: -109.196926 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -35.162 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: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -465.149799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.149799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.026062 (E_RNA) where: Base-Base interactions energy: -355.228 where: short stacking energy: -141.348 Base-Backbone interact. energy: 1.275 local terms energy: -112.072744 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -8.203 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -36.960 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: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -449.480071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.480071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.106118 (E_RNA) where: Base-Base interactions energy: -337.651 where: short stacking energy: -131.490 Base-Backbone interact. energy: -0.656 local terms energy: -112.799320 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -578.275984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.275984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.516523 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.173 local terms energy: -162.209087 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -574.179773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.442495 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -166.991 Base-Backbone interact. energy: -0.003 local terms energy: -157.496537 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -50.143 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: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -569.917655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.419208 (E_RNA) where: Base-Base interactions energy: -404.481 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.006 local terms energy: -166.922940 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -570.604757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.604757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.756314 (E_RNA) where: Base-Base interactions energy: -397.332 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.001 local terms energy: -173.423529 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -33.121 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -45.362 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: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -533.524281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.524281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.730840 (E_RNA) where: Base-Base interactions energy: -390.079 where: short stacking energy: -143.630 Base-Backbone interact. energy: -0.068 local terms energy: -143.583739 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -46.985 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: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -524.230750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.230750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.500684 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.003 local terms energy: -140.438465 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -45.182 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: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -470.509715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.509715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.952359 (E_RNA) where: Base-Base interactions energy: -335.592 where: short stacking energy: -135.436 Base-Backbone interact. energy: 0.194 local terms energy: -137.553729 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -493.984104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.984104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.496353 (E_RNA) where: Base-Base interactions energy: -359.647 where: short stacking energy: -138.752 Base-Backbone interact. energy: 1.789 local terms energy: -138.095627 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -451.173637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.173637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.330646 (E_RNA) where: Base-Base interactions energy: -326.224 where: short stacking energy: -117.585 Base-Backbone interact. energy: 2.356 local terms energy: -128.463020 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -34.882 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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -432.439275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.439275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.142734 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -117.514 Base-Backbone interact. energy: -0.170 local terms energy: -121.015244 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -584.251350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.251350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.410227 (E_RNA) where: Base-Base interactions energy: -424.608 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.280 local terms energy: -159.522835 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -47.961 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: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -567.455658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.701021 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.096 local terms energy: -165.113426 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -47.334 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -571.153398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.153398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246078 (E_RNA) where: Base-Base interactions energy: -407.367 where: short stacking energy: -164.128 Base-Backbone interact. energy: -0.025 local terms energy: -163.854325 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.579 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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -543.353534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.353534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.620850 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.535 local terms energy: -142.783984 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -44.926 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: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -546.712999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.712999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.917890 (E_RNA) where: Base-Base interactions energy: -395.669 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.292 local terms energy: -150.957706 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -47.389 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: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -525.006691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.006691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.510217 (E_RNA) where: Base-Base interactions energy: -380.626 where: short stacking energy: -148.743 Base-Backbone interact. energy: -0.060 local terms energy: -144.824220 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -44.547 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: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -479.724981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.724981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.396349 (E_RNA) where: Base-Base interactions energy: -346.707 where: short stacking energy: -138.005 Base-Backbone interact. energy: 0.180 local terms energy: -134.869178 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 1.671 (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: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -479.325299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.325299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.017256 (E_RNA) where: Base-Base interactions energy: -362.346 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.459 local terms energy: -117.212209 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -36.444 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: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -469.229741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.229741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.350615 (E_RNA) where: Base-Base interactions energy: -340.713 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.164 local terms energy: -129.474006 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -35.577 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -413.534405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.534405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.456765 (E_RNA) where: Base-Base interactions energy: -306.121 where: short stacking energy: -109.732 Base-Backbone interact. energy: -0.395 local terms energy: -109.564614 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 1.922 (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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -573.753265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.753265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.847544 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.103 local terms energy: -156.136903 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -51.063 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: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -573.137661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.137661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.439578 (E_RNA) where: Base-Base interactions energy: -413.953 where: short stacking energy: -163.536 Base-Backbone interact. energy: 0.200 local terms energy: -159.772384 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -564.627357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.627357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.709493 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -159.023 Base-Backbone interact. energy: -0.001 local terms energy: -155.923253 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -48.886 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: 194 Temperature: 1.050000 Total energy: -552.220362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.220362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.033016 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.057 local terms energy: -154.219219 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -49.853 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: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -528.064960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.064960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.588520 (E_RNA) where: Base-Base interactions energy: -389.936 where: short stacking energy: -156.819 Base-Backbone interact. energy: -0.264 local terms energy: -138.389052 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -550.172976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.172976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.648668 (E_RNA) where: Base-Base interactions energy: -395.453 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.000 local terms energy: -155.195265 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.917 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: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -485.901384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.901384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.330674 (E_RNA) where: Base-Base interactions energy: -350.783 where: short stacking energy: -134.349 Base-Backbone interact. energy: -0.454 local terms energy: -136.093932 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -475.617980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.617980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.161241 (E_RNA) where: Base-Base interactions energy: -350.713 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.711 local terms energy: -125.737585 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 1.543 (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: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -448.662889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.662889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.811228 (E_RNA) where: Base-Base interactions energy: -325.700 where: short stacking energy: -118.323 Base-Backbone interact. energy: 2.040 local terms energy: -127.708306 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -477.411470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.411470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471817 (E_RNA) where: Base-Base interactions energy: -355.256 where: short stacking energy: -136.769 Base-Backbone interact. energy: 9.264 local terms energy: -132.311896 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -582.948922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.517314 (E_RNA) where: Base-Base interactions energy: -418.756 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.001 local terms energy: -164.760506 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.104 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: 2, replica: 3 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -578.898298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.898298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.094069 (E_RNA) where: Base-Base interactions energy: -407.343 where: short stacking energy: -162.101 Base-Backbone interact. energy: -1.022 local terms energy: -170.850671 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -567.259349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.259349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.504641 (E_RNA) where: Base-Base interactions energy: -410.746 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.526 local terms energy: -158.641901 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -554.416577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.416577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.659055 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -157.669 Base-Backbone interact. energy: -0.002 local terms energy: -151.920049 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -45.894 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: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -538.621603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.621603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.511162 (E_RNA) where: Base-Base interactions energy: -384.480 where: short stacking energy: -147.789 Base-Backbone interact. energy: -0.489 local terms energy: -154.542447 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -47.605 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: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -549.572349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.572349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.090915 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.018 local terms energy: -151.348510 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -475.900959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.900959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.924415 (E_RNA) where: Base-Base interactions energy: -357.427 where: short stacking energy: -128.556 Base-Backbone interact. energy: 0.160 local terms energy: -120.657366 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -29.937 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -459.940939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.940939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.638826 (E_RNA) where: Base-Base interactions energy: -329.088 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.003 local terms energy: -132.547614 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -36.042 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: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -464.515344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.515344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.271900 (E_RNA) where: Base-Base interactions energy: -330.705 where: short stacking energy: -118.085 Base-Backbone interact. energy: 0.061 local terms energy: -139.533525 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.905 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -471.073015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.073015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.997105 (E_RNA) where: Base-Base interactions energy: -352.923 where: short stacking energy: -130.035 Base-Backbone interact. energy: 1.539 local terms energy: -122.276178 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -33.842 Dist. restrs. and SS energy: 1.924 (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: 196 Temperature: 0.900000 Total energy: -592.137102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.137102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.352381 (E_RNA) where: Base-Base interactions energy: -419.801 where: short stacking energy: -159.125 Base-Backbone interact. energy: -0.000 local terms energy: -172.551320 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -50.160 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: 196 Temperature: 0.950000 Total energy: -572.238458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.238458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.750272 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -167.673 Base-Backbone interact. energy: -0.002 local terms energy: -163.486310 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.075 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -578.715648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.995857 (E_RNA) where: Base-Base interactions energy: -411.712 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.334 local terms energy: -166.949477 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -47.510 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: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -544.075754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.075754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.305709 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -152.588 Base-Backbone interact. energy: -0.139 local terms energy: -147.551467 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -43.249 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -556.787725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.787725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.101242 (E_RNA) where: Base-Base interactions energy: -395.552 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.000 local terms energy: -162.779610 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -35.524 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -529.011440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.011440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.309002 (E_RNA) where: Base-Base interactions energy: -393.084 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.030 local terms energy: -136.195207 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -45.787 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: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -466.460931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.460931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.275198 (E_RNA) where: Base-Base interactions energy: -351.949 where: short stacking energy: -130.024 Base-Backbone interact. energy: -0.049 local terms energy: -118.194760 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -454.068684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.068684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.366357 (E_RNA) where: Base-Base interactions energy: -322.804 where: short stacking energy: -126.826 Base-Backbone interact. energy: 1.645 local terms energy: -136.207142 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.792 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -32.779 Dist. restrs. and SS energy: 3.298 (S_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: -439.622891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.622891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.178997 (E_RNA) where: Base-Base interactions energy: -327.792 where: short stacking energy: -129.685 Base-Backbone interact. energy: -0.512 local terms energy: -116.874789 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -37.459 Dist. restrs. and SS energy: 5.556 (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: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -454.557394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.557394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.797854 (E_RNA) where: Base-Base interactions energy: -336.045 where: short stacking energy: -125.928 Base-Backbone interact. energy: -0.589 local terms energy: -121.530600 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -582.302405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.302405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.530430 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -173.083 Base-Backbone interact. energy: -0.158 local terms energy: -162.365159 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.507 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: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -567.719450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.806011 (E_RNA) where: Base-Base interactions energy: -410.349 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.383 local terms energy: -157.073834 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -32.677 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -46.951 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: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -567.434382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.552904 (E_RNA) where: Base-Base interactions energy: -416.219 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.001 local terms energy: -151.333010 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -49.826 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: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -565.518982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.518982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.561032 (E_RNA) where: Base-Base interactions energy: -402.042 where: short stacking energy: -158.968 Base-Backbone interact. energy: -0.247 local terms energy: -163.271678 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.408 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: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -540.257879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.257879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617977 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.033 local terms energy: -141.392326 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -45.953 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -522.901695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.901695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.296566 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -140.361 Base-Backbone interact. energy: -0.390 local terms energy: -141.410150 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -36.635 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -470.232228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.232228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.735551 (E_RNA) where: Base-Base interactions energy: -345.058 where: short stacking energy: -132.421 Base-Backbone interact. energy: -0.058 local terms energy: -125.620152 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -37.858 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: -475.067559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.067559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.033957 (E_RNA) where: Base-Base interactions energy: -347.961 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.884 local terms energy: -129.189399 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -35.706 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -463.573846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.573846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.690723 (E_RNA) where: Base-Base interactions energy: -345.152 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.172 local terms energy: -119.367453 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -478.933212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.933212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.418932 (E_RNA) where: Base-Base interactions energy: -352.094 where: short stacking energy: -129.322 Base-Backbone interact. energy: -0.682 local terms energy: -127.642377 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 1.486 (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: 198 Temperature: 0.900000 Total energy: -573.671435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.671435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.750042 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.002 local terms energy: -163.981601 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -570.314650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.860881 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.127 local terms energy: -158.092249 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -47.330 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: 3, replica: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -567.682665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.682665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.748535 (E_RNA) where: Base-Base interactions energy: -406.820 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.133 local terms energy: -161.095584 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -555.723348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.723348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.750709 (E_RNA) where: Base-Base interactions energy: -403.172 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.004 local terms energy: -152.884284 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -536.121025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.121025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.829002 (E_RNA) where: Base-Base interactions energy: -383.174 where: short stacking energy: -155.203 Base-Backbone interact. energy: -0.124 local terms energy: -153.530686 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -46.511 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: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -534.482105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.482105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.397859 (E_RNA) where: Base-Base interactions energy: -388.518 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.800 local terms energy: -146.671723 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -42.660 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -478.051345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.051345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.309929 (E_RNA) where: Base-Base interactions energy: -350.133 where: short stacking energy: -134.253 Base-Backbone interact. energy: -0.750 local terms energy: -128.427161 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -30.478 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -463.115623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.115623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.189994 (E_RNA) where: Base-Base interactions energy: -336.582 where: short stacking energy: -123.159 Base-Backbone interact. energy: 2.100 local terms energy: -130.707499 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -466.611296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.611296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.691669 (E_RNA) where: Base-Base interactions energy: -344.042 where: short stacking energy: -122.886 Base-Backbone interact. energy: -0.197 local terms energy: -125.964915 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -462.436860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.436860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.308789 (E_RNA) where: Base-Base interactions energy: -339.842 where: short stacking energy: -119.924 Base-Backbone interact. energy: 1.308 local terms energy: -124.774717 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -577.037203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.037203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.230502 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -161.301 Base-Backbone interact. energy: -0.001 local terms energy: -169.803695 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -576.111554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.111554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.418710 (E_RNA) where: Base-Base interactions energy: -410.809 where: short stacking energy: -164.723 Base-Backbone interact. energy: -0.029 local terms energy: -165.844979 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -570.917673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.917673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.388063 (E_RNA) where: Base-Base interactions energy: -412.371 where: short stacking energy: -164.644 Base-Backbone interact. energy: -0.760 local terms energy: -160.689966 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -52.196 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -559.955567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.955567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114350 (E_RNA) where: Base-Base interactions energy: -408.079 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.122 local terms energy: -151.913508 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.917 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: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -528.183865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.183865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.572719 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.006 local terms energy: -125.576820 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -9.947 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -42.685 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: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -484.741441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.741441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.174311 (E_RNA) where: Base-Base interactions energy: -359.269 where: short stacking energy: -131.879 Base-Backbone interact. energy: -0.382 local terms energy: -125.523570 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -32.739 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: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -530.990122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.990122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.045200 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -153.072 Base-Backbone interact. energy: 0.106 local terms energy: -141.816864 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -486.452203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.452203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.482783 (E_RNA) where: Base-Base interactions energy: -359.705 where: short stacking energy: -130.062 Base-Backbone interact. energy: 0.020 local terms energy: -127.797861 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -451.732588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.732588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.408613 (E_RNA) where: Base-Base interactions energy: -331.488 where: short stacking energy: -118.913 Base-Backbone interact. energy: 2.594 local terms energy: -125.514671 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 2.676 (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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -456.420177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.420177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.805513 (E_RNA) where: Base-Base interactions energy: -347.097 where: short stacking energy: -130.287 Base-Backbone interact. energy: 1.226 local terms energy: -110.935161 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -33.461 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: 1, replica: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -579.141512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236458 (E_RNA) where: Base-Base interactions energy: -414.292 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.043 local terms energy: -164.901681 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -48.959 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: 200 Temperature: 0.950000 Total energy: -574.101973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.101973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.175624 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.002 local terms energy: -168.509641 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -568.457994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.457994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698571 (E_RNA) where: Base-Base interactions energy: -407.497 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.047 local terms energy: -161.293976 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.241 (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: 200 Temperature: 1.050000 Total energy: -559.699359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.699359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019426 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -149.457 Base-Backbone interact. energy: -0.007 local terms energy: -160.497080 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -49.221 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: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -543.126947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.126947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.344057 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.042 local terms energy: -153.026474 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -46.638 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -493.945567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.945567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.460998 (E_RNA) where: Base-Base interactions energy: -354.007 where: short stacking energy: -129.189 Base-Backbone interact. energy: 1.100 local terms energy: -142.554446 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -31.654 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -500.879446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.879446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.351590 (E_RNA) where: Base-Base interactions energy: -357.597 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.545 local terms energy: -143.208858 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -32.777 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: 8, replica: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -529.678725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.008608 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -145.986 Base-Backbone interact. energy: -0.273 local terms energy: -145.343387 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -480.884700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.884700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.610915 (E_RNA) where: Base-Base interactions energy: -347.212 where: short stacking energy: -131.634 Base-Backbone interact. energy: -0.056 local terms energy: -134.342291 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -38.347 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -472.417710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.417710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.423269 (E_RNA) where: Base-Base interactions energy: -336.602 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.879 local terms energy: -136.942147 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -580.780470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.780470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.945456 (E_RNA) where: Base-Base interactions energy: -417.542 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.042 local terms energy: -163.361834 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.264 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: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -569.567250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.567250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.826172 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -159.192 Base-Backbone interact. energy: -0.786 local terms energy: -160.471615 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -46.177 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: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -564.727342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.727342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200353 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.021 local terms energy: -165.313839 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -47.775 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: 201 Temperature: 1.050000 Total energy: -556.674465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.674465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.774132 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -157.075 Base-Backbone interact. energy: -0.317 local terms energy: -146.360215 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -47.530 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: 201 Temperature: 1.100000 Total energy: -539.405591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.405591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.536953 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -149.330 Base-Backbone interact. energy: -0.019 local terms energy: -139.359214 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -43.777 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -504.540434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.540434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.755212 (E_RNA) where: Base-Base interactions energy: -372.917 where: short stacking energy: -134.008 Base-Backbone interact. energy: -0.624 local terms energy: -131.357659 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -463.789601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.789601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.835527 (E_RNA) where: Base-Base interactions energy: -334.536 where: short stacking energy: -125.599 Base-Backbone interact. energy: -0.483 local terms energy: -134.816604 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -469.193117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.193117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.892916 (E_RNA) where: Base-Base interactions energy: -347.725 where: short stacking energy: -126.660 Base-Backbone interact. energy: -0.190 local terms energy: -121.977638 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -28.425 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -509.473890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.473890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.818727 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -146.769 Base-Backbone interact. energy: 2.032 local terms energy: -133.724246 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -456.887668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.887668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.121080 (E_RNA) where: Base-Base interactions energy: -342.546 where: short stacking energy: -122.783 Base-Backbone interact. energy: 0.979 local terms energy: -117.554028 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -574.516465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.516465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830443 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.453 local terms energy: -167.251377 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -49.529 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: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -565.450953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.450953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.675382 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.001 local terms energy: -163.658233 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -49.340 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: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -567.558391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.558391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.875437 (E_RNA) where: Base-Base interactions energy: -406.836 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.243 local terms energy: -160.796394 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.382 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: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -552.776543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.776543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.948384 (E_RNA) where: Base-Base interactions energy: -400.256 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.262 local terms energy: -152.430928 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -48.440 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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -545.038541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.038541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.261916 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.124 local terms energy: -142.623198 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -48.629 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -487.652570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.652570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.816858 (E_RNA) where: Base-Base interactions energy: -362.539 where: short stacking energy: -132.837 Base-Backbone interact. energy: -1.100 local terms energy: -129.177711 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -499.005700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.005700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.165374 (E_RNA) where: Base-Base interactions energy: -357.731 where: short stacking energy: -135.194 Base-Backbone interact. energy: -1.730 local terms energy: -141.704837 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -462.083938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.083938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.406447 (E_RNA) where: Base-Base interactions energy: -347.661 where: short stacking energy: -122.352 Base-Backbone interact. energy: 0.172 local terms energy: -114.992031 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -31.792 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -503.368457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.368457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.986930 (E_RNA) where: Base-Base interactions energy: -363.062 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.317 local terms energy: -140.608511 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -43.993 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: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -435.649582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.649582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.495599 (E_RNA) where: Base-Base interactions energy: -317.088 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.500 local terms energy: -119.907653 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -32.861 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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -574.575459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.575459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.244295 (E_RNA) where: Base-Base interactions energy: -407.123 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.021 local terms energy: -168.100265 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -46.111 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: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -571.284450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.472248 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.280 local terms energy: -159.191231 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -563.580453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879610 (E_RNA) where: Base-Base interactions energy: -410.133 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.001 local terms energy: -153.745726 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.592 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: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -553.703363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.960101 (E_RNA) where: Base-Base interactions energy: -405.621 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.241 local terms energy: -148.097864 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -49.991 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: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -544.706651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.706651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.988049 (E_RNA) where: Base-Base interactions energy: -402.209 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.003 local terms energy: -142.776417 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -45.278 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: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -511.390795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.390795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.228652 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.593 local terms energy: -130.321528 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -476.103449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.103449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.745099 (E_RNA) where: Base-Base interactions energy: -354.278 where: short stacking energy: -129.550 Base-Backbone interact. energy: 3.767 local terms energy: -126.234150 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -34.867 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: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -504.163324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.163324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.527827 (E_RNA) where: Base-Base interactions energy: -362.596 where: short stacking energy: -143.899 Base-Backbone interact. energy: -0.080 local terms energy: -142.637867 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -440.516952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.516952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.125798 (E_RNA) where: Base-Base interactions energy: -327.637 where: short stacking energy: -133.362 Base-Backbone interact. energy: 0.480 local terms energy: -117.968658 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 4.609 (S_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: 203 Temperature: 1.350000 Total energy: -447.298372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.298372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.834932 (E_RNA) where: Base-Base interactions energy: -325.358 where: short stacking energy: -126.931 Base-Backbone interact. energy: -0.115 local terms energy: -123.361854 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 1.537 (S_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: 204 Temperature: 0.900000 Total energy: -577.354346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.354346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.495875 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.008 local terms energy: -160.732345 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -578.452045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.648113 (E_RNA) where: Base-Base interactions energy: -425.538 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.123 local terms energy: -152.986429 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -49.883 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: 204 Temperature: 1.000000 Total energy: -562.913995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.181152 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.004 local terms energy: -154.575900 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -46.303 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -549.530482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.530482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.662493 (E_RNA) where: Base-Base interactions energy: -390.924 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.612 local terms energy: -158.126426 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.664 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: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -551.881307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.261433 (E_RNA) where: Base-Base interactions energy: -390.305 where: short stacking energy: -151.122 Base-Backbone interact. energy: -0.000 local terms energy: -161.955687 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.213 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -505.035645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.035645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.472366 (E_RNA) where: Base-Base interactions energy: -372.037 where: short stacking energy: -147.829 Base-Backbone interact. energy: 2.836 local terms energy: -137.983245 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -516.638939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.638939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.871839 (E_RNA) where: Base-Base interactions energy: -381.622 where: short stacking energy: -144.032 Base-Backbone interact. energy: 2.693 local terms energy: -138.379312 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -43.278 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -471.871279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.871279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.924250 (E_RNA) where: Base-Base interactions energy: -356.738 where: short stacking energy: -132.524 Base-Backbone interact. energy: 2.737 local terms energy: -118.923097 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -32.266 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: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -482.490230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.490230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.435866 (E_RNA) where: Base-Base interactions energy: -353.346 where: short stacking energy: -132.219 Base-Backbone interact. energy: -0.185 local terms energy: -131.905122 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 2.946 (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: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -431.377540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.377540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.094752 (E_RNA) where: Base-Base interactions energy: -315.356 where: short stacking energy: -117.265 Base-Backbone interact. energy: 3.983 local terms energy: -122.721000 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -573.273327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.273327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.657753 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -167.336 Base-Backbone interact. energy: 1.243 local terms energy: -157.467333 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -47.514 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: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -575.395037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.395037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.616215 (E_RNA) where: Base-Base interactions energy: -415.914 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.025 local terms energy: -159.676989 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -51.353 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -550.839577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.839577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.117676 (E_RNA) where: Base-Base interactions energy: -394.129 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.097 local terms energy: -157.124547 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -554.972339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.972339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.231051 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -160.613 Base-Backbone interact. energy: 0.338 local terms energy: -144.430581 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -49.129 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -550.919635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.919635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.083818 (E_RNA) where: Base-Base interactions energy: -399.222 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.674 local terms energy: -151.187376 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -45.042 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: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -522.249159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.249159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.461687 (E_RNA) where: Base-Base interactions energy: -391.775 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.053 local terms energy: -130.633568 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -42.150 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: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -494.884851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.884851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.960361 (E_RNA) where: Base-Base interactions energy: -372.878 where: short stacking energy: -145.884 Base-Backbone interact. energy: 1.831 local terms energy: -126.748907 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -474.761517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.761517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.301527 (E_RNA) where: Base-Base interactions energy: -334.907 where: short stacking energy: -124.395 Base-Backbone interact. energy: -0.486 local terms energy: -139.907696 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -32.313 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: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -480.681190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.681190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.169455 (E_RNA) where: Base-Base interactions energy: -367.954 where: short stacking energy: -131.301 Base-Backbone interact. energy: 3.610 local terms energy: -116.824733 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -33.967 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: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -456.315786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.315786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.750264 (E_RNA) where: Base-Base interactions energy: -339.372 where: short stacking energy: -134.962 Base-Backbone interact. energy: -0.501 local terms energy: -120.877109 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 4.434 (S_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: -593.351913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.351913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.590404 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -169.491 Base-Backbone interact. energy: -0.001 local terms energy: -169.833903 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -50.707 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: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -564.809480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.809480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.139812 (E_RNA) where: Base-Base interactions energy: -402.023 where: short stacking energy: -160.563 Base-Backbone interact. energy: -0.002 local terms energy: -163.114864 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.981 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: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -563.090888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.090888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.420548 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.651 local terms energy: -156.491799 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -48.379 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: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -558.359705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.359705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.137526 (E_RNA) where: Base-Base interactions energy: -405.226 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.286 local terms energy: -153.730341 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -549.894255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414707 (E_RNA) where: Base-Base interactions energy: -404.540 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.589 local terms energy: -145.285598 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -47.791 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: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -526.858722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.858722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.060842 (E_RNA) where: Base-Base interactions energy: -369.461 where: short stacking energy: -137.369 Base-Backbone interact. energy: -0.003 local terms energy: -157.596887 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -42.736 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: 206 Temperature: 1.200000 Total energy: -482.459486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.459486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452621 (E_RNA) where: Base-Base interactions energy: -349.449 where: short stacking energy: -140.715 Base-Backbone interact. energy: 0.767 local terms energy: -135.770200 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -452.588635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.588635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.177579 (E_RNA) where: Base-Base interactions energy: -344.462 where: short stacking energy: -120.417 Base-Backbone interact. energy: -0.019 local terms energy: -109.589492 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -445.556391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.556391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.951604 (E_RNA) where: Base-Base interactions energy: -312.262 where: short stacking energy: -115.656 Base-Backbone interact. energy: -0.082 local terms energy: -134.607365 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 1.395 (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: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -467.877189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.877189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.176865 (E_RNA) where: Base-Base interactions energy: -341.145 where: short stacking energy: -128.025 Base-Backbone interact. energy: 1.074 local terms energy: -129.106028 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -579.322084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.797992 (E_RNA) where: Base-Base interactions energy: -415.190 where: short stacking energy: -165.692 Base-Backbone interact. energy: 0.776 local terms energy: -165.383410 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -51.100 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: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -567.657634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.657634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.897872 (E_RNA) where: Base-Base interactions energy: -410.468 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.122 local terms energy: -157.307201 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -47.957 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: 3, replica: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -562.632217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.671833 (E_RNA) where: Base-Base interactions energy: -409.388 where: short stacking energy: -162.512 Base-Backbone interact. energy: -0.157 local terms energy: -153.127184 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -48.572 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: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -551.528082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.528082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.780687 (E_RNA) where: Base-Base interactions energy: -406.988 where: short stacking energy: -157.763 Base-Backbone interact. energy: -0.125 local terms energy: -144.666865 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -46.308 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -554.994691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.139993 (E_RNA) where: Base-Base interactions energy: -406.896 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.123 local terms energy: -148.120866 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -49.593 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -504.097271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.097271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.451973 (E_RNA) where: Base-Base interactions energy: -375.663 where: short stacking energy: -145.880 Base-Backbone interact. energy: 0.036 local terms energy: -128.824561 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -34.117 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -520.231519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.231519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.783293 (E_RNA) where: Base-Base interactions energy: -385.127 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.010 local terms energy: -135.646168 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -42.534 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -467.292584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.292584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.952108 (E_RNA) where: Base-Base interactions energy: -348.362 where: short stacking energy: -129.686 Base-Backbone interact. energy: -0.400 local terms energy: -122.189935 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -464.949500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.949500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.288631 (E_RNA) where: Base-Base interactions energy: -339.499 where: short stacking energy: -127.782 Base-Backbone interact. energy: 1.191 local terms energy: -126.980276 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -37.374 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: 207 Temperature: 1.350000 Total energy: -474.705225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.705225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.836336 (E_RNA) where: Base-Base interactions energy: -354.194 where: short stacking energy: -129.171 Base-Backbone interact. energy: -0.239 local terms energy: -121.403704 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -32.240 Dist. restrs. and SS energy: 1.131 (S_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: 208 Temperature: 0.900000 Total energy: -573.799845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.799845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.970259 (E_RNA) where: Base-Base interactions energy: -418.161 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.011 local terms energy: -155.798651 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.209 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: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -565.176700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.176700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299823 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.019 local terms energy: -154.582596 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -46.568 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: 208 Temperature: 1.000000 Total energy: -568.037301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.037301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.158316 (E_RNA) where: Base-Base interactions energy: -416.092 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.352 local terms energy: -151.714297 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -47.485 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: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -560.108137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.108137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.611267 (E_RNA) where: Base-Base interactions energy: -401.198 where: short stacking energy: -157.436 Base-Backbone interact. energy: -0.300 local terms energy: -159.113447 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -49.729 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -557.162400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.386259 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.002 local terms energy: -161.015205 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -46.186 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -496.437566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.437566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.911290 (E_RNA) where: Base-Base interactions energy: -367.326 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.657 local terms energy: -128.929000 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -35.139 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -466.134668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.134668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.769829 (E_RNA) where: Base-Base interactions energy: -338.297 where: short stacking energy: -121.099 Base-Backbone interact. energy: 0.537 local terms energy: -131.009895 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -524.022451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.022451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.898674 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -148.008 Base-Backbone interact. energy: -1.379 local terms energy: -138.717975 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -43.566 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: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -480.654578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.654578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.675829 (E_RNA) where: Base-Base interactions energy: -360.701 where: short stacking energy: -134.918 Base-Backbone interact. energy: 0.087 local terms energy: -123.546162 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -461.637081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.637081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.695574 (E_RNA) where: Base-Base interactions energy: -330.049 where: short stacking energy: -122.279 Base-Backbone interact. energy: -0.811 local terms energy: -131.835746 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -33.693 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: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -579.765284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.765284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994585 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -165.907 Base-Backbone interact. energy: -0.293 local terms energy: -168.644669 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -572.143256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.143256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.255763 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.242 local terms energy: -153.021112 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -49.762 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: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -560.044576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.044576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.228197 (E_RNA) where: Base-Base interactions energy: -407.084 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.286 local terms energy: -152.857426 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -47.248 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: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -556.763784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.763784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.269595 (E_RNA) where: Base-Base interactions energy: -410.500 where: short stacking energy: -165.904 Base-Backbone interact. energy: -0.003 local terms energy: -146.766384 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -50.092 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -545.220666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.220666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.741812 (E_RNA) where: Base-Base interactions energy: -399.036 where: short stacking energy: -163.676 Base-Backbone interact. energy: -0.025 local terms energy: -146.681186 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -48.768 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: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -511.358094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.358094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.026207 (E_RNA) where: Base-Base interactions energy: -382.492 where: short stacking energy: -140.320 Base-Backbone interact. energy: -1.132 local terms energy: -128.402154 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -34.992 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: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -475.871978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.871978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.837630 (E_RNA) where: Base-Base interactions energy: -344.930 where: short stacking energy: -135.543 Base-Backbone interact. energy: 0.145 local terms energy: -132.052712 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.966 (S_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: 209 Temperature: 1.250000 Total energy: -515.327969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.327969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.609408 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -139.279 Base-Backbone interact. energy: 1.595 local terms energy: -133.901071 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -41.644 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: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -481.370862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.370862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.014181 (E_RNA) where: Base-Base interactions energy: -352.075 where: short stacking energy: -130.471 Base-Backbone interact. energy: 0.242 local terms energy: -130.181341 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -36.614 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -440.464262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.464262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.256572 (E_RNA) where: Base-Base interactions energy: -326.924 where: short stacking energy: -121.087 Base-Backbone interact. energy: -0.455 local terms energy: -114.877489 where: bonds (distance) C4'-P energy: -10.581 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -584.864214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.864214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.973440 (E_RNA) where: Base-Base interactions energy: -427.301 where: short stacking energy: -167.000 Base-Backbone interact. energy: -0.057 local terms energy: -157.615569 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -47.076 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: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -565.028817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.028817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.132617 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.015 local terms energy: -155.650491 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -43.746 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: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -567.819241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.819241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861487 (E_RNA) where: Base-Base interactions energy: -409.589 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.042 local terms energy: -158.230646 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -47.185 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: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -558.089169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.338393 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.007 local terms energy: -144.413027 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -556.879965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.879965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.332477 (E_RNA) where: Base-Base interactions energy: -402.198 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.005 local terms energy: -155.129940 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -45.944 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: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -497.745456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.745456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.354794 (E_RNA) where: Base-Base interactions energy: -359.052 where: short stacking energy: -128.727 Base-Backbone interact. energy: 1.391 local terms energy: -140.694395 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -36.177 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: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -526.341522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.341522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.762119 (E_RNA) where: Base-Base interactions energy: -382.907 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.471 local terms energy: -143.383881 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -42.969 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -475.409420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.409420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.382721 (E_RNA) where: Base-Base interactions energy: -351.005 where: short stacking energy: -131.799 Base-Backbone interact. energy: 0.376 local terms energy: -125.753055 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -35.852 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: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -489.322522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.322522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.948196 (E_RNA) where: Base-Base interactions energy: -366.436 where: short stacking energy: -133.155 Base-Backbone interact. energy: 1.446 local terms energy: -124.958643 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -38.376 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: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -442.900543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.900543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.263355 (E_RNA) where: Base-Base interactions energy: -339.471 where: short stacking energy: -116.559 Base-Backbone interact. energy: 2.897 local terms energy: -106.689609 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -27.869 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: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -590.371973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.371973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.586204 (E_RNA) where: Base-Base interactions energy: -420.418 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.010 local terms energy: -171.208059 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -578.809444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.809444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.946165 (E_RNA) where: Base-Base interactions energy: -422.126 where: short stacking energy: -169.401 Base-Backbone interact. energy: -0.416 local terms energy: -156.404588 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -48.834 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: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -562.997973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.997973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.037247 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.124 local terms energy: -148.943816 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.039 (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: 3 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -549.721620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.721620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.047611 (E_RNA) where: Base-Base interactions energy: -389.852 where: short stacking energy: -151.814 Base-Backbone interact. energy: 0.070 local terms energy: -160.265755 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -43.871 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: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -541.365561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.365561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.577386 (E_RNA) where: Base-Base interactions energy: -394.195 where: short stacking energy: -154.869 Base-Backbone interact. energy: -0.140 local terms energy: -147.242772 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -43.461 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: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -539.325814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.325814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.581551 (E_RNA) where: Base-Base interactions energy: -391.244 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.055 local terms energy: -148.282526 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -47.446 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: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -490.141291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.141291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.620025 (E_RNA) where: Base-Base interactions energy: -366.288 where: short stacking energy: -133.498 Base-Backbone interact. energy: 1.678 local terms energy: -126.009960 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -39.024 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: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -464.950469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.950469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.094210 (E_RNA) where: Base-Base interactions energy: -345.442 where: short stacking energy: -132.714 Base-Backbone interact. energy: -1.319 local terms energy: -122.717878 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -482.846275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.846275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.580329 (E_RNA) where: Base-Base interactions energy: -371.774 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.258 local terms energy: -111.548458 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -35.616 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: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -455.479554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.479554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.271189 (E_RNA) where: Base-Base interactions energy: -337.483 where: short stacking energy: -122.397 Base-Backbone interact. energy: 1.682 local terms energy: -124.470109 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -580.903172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.036673 (E_RNA) where: Base-Base interactions energy: -413.906 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.069 local terms energy: -167.060932 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.447 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: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -561.085562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.085562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.239819 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.639 local terms energy: -148.619388 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -47.894 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: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -567.347047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.592290 (E_RNA) where: Base-Base interactions energy: -408.731 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.765 local terms energy: -158.095594 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -46.792 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: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -558.971277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.971277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.246727 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -155.985 Base-Backbone interact. energy: -0.001 local terms energy: -159.200516 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -48.147 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: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -560.047125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.296067 (E_RNA) where: Base-Base interactions energy: -405.126 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.025 local terms energy: -155.145054 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -48.057 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: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -542.013395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.013395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.518064 (E_RNA) where: Base-Base interactions energy: -407.052 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.006 local terms energy: -135.459552 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: -42.365 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: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -474.949081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.949081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.263785 (E_RNA) where: Base-Base interactions energy: -350.765 where: short stacking energy: -137.106 Base-Backbone interact. energy: 0.471 local terms energy: -125.969903 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -39.023 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: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -480.299258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.299258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.084211 (E_RNA) where: Base-Base interactions energy: -362.208 where: short stacking energy: -129.028 Base-Backbone interact. energy: 3.726 local terms energy: -123.229510 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -35.696 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -487.946477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.946477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.268998 (E_RNA) where: Base-Base interactions energy: -360.936 where: short stacking energy: -135.171 Base-Backbone interact. energy: -0.884 local terms energy: -127.449451 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -455.901618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.901618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.595453 (E_RNA) where: Base-Base interactions energy: -334.116 where: short stacking energy: -123.114 Base-Backbone interact. energy: 0.973 local terms energy: -123.451884 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -28.436 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: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -583.945510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.945510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091119 (E_RNA) where: Base-Base interactions energy: -420.397 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.002 local terms energy: -163.975336 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -584.329973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.329973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.588794 (E_RNA) where: Base-Base interactions energy: -414.615 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.004 local terms energy: -169.969790 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -49.463 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -571.941322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.121512 (E_RNA) where: Base-Base interactions energy: -412.736 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.004 local terms energy: -159.381295 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.190 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -563.041133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.041133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.202379 (E_RNA) where: Base-Base interactions energy: -405.377 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.000 local terms energy: -157.825157 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -48.088 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -551.237022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.388298 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.008 local terms energy: -153.081629 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -48.291 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: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -542.579246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.579246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.912944 (E_RNA) where: Base-Base interactions energy: -394.993 where: short stacking energy: -157.686 Base-Backbone interact. energy: -0.280 local terms energy: -147.639972 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -45.976 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -469.679260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.679260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.074787 (E_RNA) where: Base-Base interactions energy: -338.004 where: short stacking energy: -129.806 Base-Backbone interact. energy: -0.162 local terms energy: -132.908798 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -491.321843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.321843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.763522 (E_RNA) where: Base-Base interactions energy: -363.890 where: short stacking energy: -134.630 Base-Backbone interact. energy: 4.161 local terms energy: -132.034333 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -460.616428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.616428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.461712 (E_RNA) where: Base-Base interactions energy: -331.638 where: short stacking energy: -126.430 Base-Backbone interact. energy: -2.041 local terms energy: -129.782736 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -444.988339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.988339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.043030 (E_RNA) where: Base-Base interactions energy: -330.427 where: short stacking energy: -121.778 Base-Backbone interact. energy: -0.104 local terms energy: -115.512226 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -32.940 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -582.389045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.389045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.518146 (E_RNA) where: Base-Base interactions energy: -417.450 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.515 local terms energy: -164.664383 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -575.817622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.817622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.214148 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.119 local terms energy: -165.982616 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -48.581 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: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -576.836574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.836574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.860005 (E_RNA) where: Base-Base interactions energy: -414.910 where: short stacking energy: -163.831 Base-Backbone interact. energy: -0.445 local terms energy: -161.504774 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -552.966621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.966621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.260129 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.104 local terms energy: -145.017439 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -48.462 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: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -549.359477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.359477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.381969 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -158.341 Base-Backbone interact. energy: -0.001 local terms energy: -149.076358 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -44.904 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: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -535.227664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.227664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.851424 (E_RNA) where: Base-Base interactions energy: -385.848 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.329 local terms energy: -149.674792 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -45.518 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -452.885175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.885175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.619041 (E_RNA) where: Base-Base interactions energy: -321.026 where: short stacking energy: -125.272 Base-Backbone interact. energy: -0.143 local terms energy: -139.900962 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -475.154390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.154390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.933346 (E_RNA) where: Base-Base interactions energy: -349.739 where: short stacking energy: -125.910 Base-Backbone interact. energy: 2.199 local terms energy: -128.393647 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -35.740 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: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -471.903656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.903656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.755725 (E_RNA) where: Base-Base interactions energy: -347.194 where: short stacking energy: -126.339 Base-Backbone interact. energy: 0.312 local terms energy: -126.873508 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -452.707684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.707684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.225046 (E_RNA) where: Base-Base interactions energy: -342.984 where: short stacking energy: -123.730 Base-Backbone interact. energy: 2.173 local terms energy: -112.413733 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -35.738 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: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -577.655122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.655122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860067 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -161.129 Base-Backbone interact. energy: -0.002 local terms energy: -160.890940 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -49.888 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: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -574.158817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.158817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.625963 (E_RNA) where: Base-Base interactions energy: -410.966 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.411 local terms energy: -164.008045 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -564.830533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.830533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.888618 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.003 local terms energy: -157.757783 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -46.308 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: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -562.839313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.839313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189005 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -164.537 Base-Backbone interact. energy: -0.773 local terms energy: -160.316662 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -50.384 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: 215 Temperature: 1.100000 Total energy: -546.038998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.038998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.690112 (E_RNA) where: Base-Base interactions energy: -391.614 where: short stacking energy: -161.551 Base-Backbone interact. energy: -0.000 local terms energy: -155.075440 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -47.234 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: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -543.508766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.508766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.710528 (E_RNA) where: Base-Base interactions energy: -397.097 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.003 local terms energy: -146.610091 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -45.944 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: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -458.520133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.520133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.979864 (E_RNA) where: Base-Base interactions energy: -349.705 where: short stacking energy: -135.432 Base-Backbone interact. energy: -1.032 local terms energy: -111.243522 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -32.677 Dist. restrs. and SS energy: 3.460 (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: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -457.171064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.171064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.384973 (E_RNA) where: Base-Base interactions energy: -325.123 where: short stacking energy: -121.837 Base-Backbone interact. energy: 1.103 local terms energy: -137.364629 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -471.557384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.557384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.977951 (E_RNA) where: Base-Base interactions energy: -344.156 where: short stacking energy: -135.394 Base-Backbone interact. energy: -0.153 local terms energy: -130.669248 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -38.954 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -460.189896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.189896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.348441 (E_RNA) where: Base-Base interactions energy: -337.138 where: short stacking energy: -128.461 Base-Backbone interact. energy: -1.141 local terms energy: -123.068728 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -32.681 Dist. restrs. and SS energy: 1.159 (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: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -585.469315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.469315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.665033 (E_RNA) where: Base-Base interactions energy: -422.368 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.785 local terms energy: -162.511604 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.198 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: 7 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -569.285500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.285500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731188 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -166.644 Base-Backbone interact. energy: -0.003 local terms energy: -156.062425 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -46.786 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: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -565.055859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.055859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.393071 (E_RNA) where: Base-Base interactions energy: -414.434 where: short stacking energy: -168.470 Base-Backbone interact. energy: -1.210 local terms energy: -149.749099 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -48.122 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: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -559.170075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.170075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.412359 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.005 local terms energy: -160.073343 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -556.394360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.394360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.869096 (E_RNA) where: Base-Base interactions energy: -404.107 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.174 local terms energy: -152.618633 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -545.442493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.442493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.631636 (E_RNA) where: Base-Base interactions energy: -393.522 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.015 local terms energy: -152.094221 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -47.394 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: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -472.683610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.683610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.679263 (E_RNA) where: Base-Base interactions energy: -344.886 where: short stacking energy: -134.733 Base-Backbone interact. energy: 0.188 local terms energy: -128.981248 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -36.426 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: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -432.200087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.200087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.715115 (E_RNA) where: Base-Base interactions energy: -319.007 where: short stacking energy: -113.943 Base-Backbone interact. energy: 1.057 local terms energy: -117.764663 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -477.737548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.737548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.064101 (E_RNA) where: Base-Base interactions energy: -354.481 where: short stacking energy: -134.671 Base-Backbone interact. energy: -0.247 local terms energy: -124.335218 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -37.883 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: 10, replica: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -445.414229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.414229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.105080 (E_RNA) where: Base-Base interactions energy: -331.536 where: short stacking energy: -126.422 Base-Backbone interact. energy: 1.031 local terms energy: -117.131516 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -579.813230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.813230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.175398 (E_RNA) where: Base-Base interactions energy: -420.445 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.001 local terms energy: -159.729649 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -50.109 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -570.732105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.732105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.956599 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -159.444 Base-Backbone interact. energy: -0.001 local terms energy: -161.602735 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -44.705 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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -563.554491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.554491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.665616 (E_RNA) where: Base-Base interactions energy: -403.407 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.001 local terms energy: -160.258324 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -48.714 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: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -553.324763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.324763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.502415 (E_RNA) where: Base-Base interactions energy: -403.912 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.122 local terms energy: -149.468504 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -45.348 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: 5, replica: 1 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -548.552876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.552876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.779221 (E_RNA) where: Base-Base interactions energy: -399.104 where: short stacking energy: -150.755 Base-Backbone interact. energy: -0.287 local terms energy: -149.389175 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -47.124 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: 217 Temperature: 1.150000 Total energy: -545.815618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.815618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.828791 (E_RNA) where: Base-Base interactions energy: -399.872 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.256 local terms energy: -145.700795 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -43.784 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: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -481.164749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.164749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.941042 (E_RNA) where: Base-Base interactions energy: -356.034 where: short stacking energy: -135.032 Base-Backbone interact. energy: 0.239 local terms energy: -126.146286 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -30.399 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: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -471.358272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.358272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917859 (E_RNA) where: Base-Base interactions energy: -347.550 where: short stacking energy: -128.720 Base-Backbone interact. energy: -1.429 local terms energy: -123.939431 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 1.560 (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: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -420.096164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.096164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.099362 (E_RNA) where: Base-Base interactions energy: -300.563 where: short stacking energy: -112.468 Base-Backbone interact. energy: -0.203 local terms energy: -126.333525 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -443.691019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.691019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.282897 (E_RNA) where: Base-Base interactions energy: -329.198 where: short stacking energy: -114.674 Base-Backbone interact. energy: 0.737 local terms energy: -115.822080 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -29.486 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: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -577.433083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.820694 (E_RNA) where: Base-Base interactions energy: -414.215 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.438 local terms energy: -163.167215 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -46.566 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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -582.229669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.229669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.625224 (E_RNA) where: Base-Base interactions energy: -420.099 where: short stacking energy: -166.063 Base-Backbone interact. energy: -0.005 local terms energy: -162.521830 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -51.558 Dist. restrs. and SS energy: 0.396 (S_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: 218 Temperature: 1.000000 Total energy: -574.127802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.127802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.383157 (E_RNA) where: Base-Base interactions energy: -415.567 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.001 local terms energy: -159.389772 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.255 (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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -554.936548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.936548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.216643 (E_RNA) where: Base-Base interactions energy: -399.660 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.001 local terms energy: -155.555344 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.544 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: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -546.781569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.997061 (E_RNA) where: Base-Base interactions energy: -388.727 where: short stacking energy: -150.871 Base-Backbone interact. energy: -0.002 local terms energy: -158.268649 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -46.477 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: 6, replica: 1 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -535.902641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.902641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.197434 (E_RNA) where: Base-Base interactions energy: -387.657 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.240 local terms energy: -148.301215 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -44.338 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -500.214219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.214219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.048536 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -139.076 Base-Backbone interact. energy: 1.718 local terms energy: -130.821920 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -31.840 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: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -484.262647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.262647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.130769 (E_RNA) where: Base-Base interactions energy: -353.321 where: short stacking energy: -132.851 Base-Backbone interact. energy: 0.162 local terms energy: -131.971619 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -491.662398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.662398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.089188 (E_RNA) where: Base-Base interactions energy: -362.591 where: short stacking energy: -129.612 Base-Backbone interact. energy: -1.092 local terms energy: -128.406069 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -35.129 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: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -418.137835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.137835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.896228 (E_RNA) where: Base-Base interactions energy: -311.736 where: short stacking energy: -113.848 Base-Backbone interact. energy: 0.149 local terms energy: -116.373860 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -587.587048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.783878 (E_RNA) where: Base-Base interactions energy: -413.228 where: short stacking energy: -167.687 Base-Backbone interact. energy: -0.011 local terms energy: -174.545436 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -35.257 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -49.880 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: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -573.352795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.352795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437128 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.004 local terms energy: -157.477239 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -48.004 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: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -566.870869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.870869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.084079 (E_RNA) where: Base-Base interactions energy: -406.136 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.001 local terms energy: -160.946122 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -47.636 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: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -552.605196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.605196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.942797 (E_RNA) where: Base-Base interactions energy: -400.365 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.239 local terms energy: -152.338784 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -46.696 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: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -553.364370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.364370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.582891 (E_RNA) where: Base-Base interactions energy: -396.950 where: short stacking energy: -156.285 Base-Backbone interact. energy: -0.002 local terms energy: -156.631187 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -46.719 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: 219 Temperature: 1.150000 Total energy: -563.353847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751994 (E_RNA) where: Base-Base interactions energy: -400.498 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.679 local terms energy: -162.575562 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -49.670 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: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -493.178964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.178964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.219385 (E_RNA) where: Base-Base interactions energy: -356.889 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.216 local terms energy: -137.114117 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -453.816865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.816865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.385171 (E_RNA) where: Base-Base interactions energy: -332.788 where: short stacking energy: -125.739 Base-Backbone interact. energy: -0.149 local terms energy: -124.447536 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 3.568 (S_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: 219 Temperature: 1.300000 Total energy: -464.456306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.456306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.989703 (E_RNA) where: Base-Base interactions energy: -340.765 where: short stacking energy: -125.861 Base-Backbone interact. energy: -0.407 local terms energy: -123.817504 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -35.850 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: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -414.414481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.414481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.012747 (E_RNA) where: Base-Base interactions energy: -310.849 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.229 local terms energy: -105.934972 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -577.712852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.712852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.874384 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.016 local terms energy: -169.247924 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -49.124 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: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -574.050680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.050680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106119 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -161.287 Base-Backbone interact. energy: -0.284 local terms energy: -155.076614 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -48.883 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -560.761222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.761222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.119429 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.054 local terms energy: -158.898268 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -49.513 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: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -568.228283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.228283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664482 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -157.080 Base-Backbone interact. energy: -0.001 local terms energy: -154.515910 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -44.978 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: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -550.193121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.193121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.293501 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.528 local terms energy: -147.193102 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -44.817 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: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -535.923377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.923377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.662079 (E_RNA) where: Base-Base interactions energy: -387.479 where: short stacking energy: -151.511 Base-Backbone interact. energy: -0.304 local terms energy: -148.879024 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.739 (S_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: 220 Temperature: 1.200000 Total energy: -493.480249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.480249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.998263 (E_RNA) where: Base-Base interactions energy: -359.308 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.207 local terms energy: -136.483312 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -486.947511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.947511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.676391 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -133.140 Base-Backbone interact. energy: 1.181 local terms energy: -134.300755 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -36.753 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: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -482.433153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.433153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.735483 (E_RNA) where: Base-Base interactions energy: -351.231 where: short stacking energy: -124.065 Base-Backbone interact. energy: 0.030 local terms energy: -131.980016 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -446.194116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.194116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.095491 (E_RNA) where: Base-Base interactions energy: -325.636 where: short stacking energy: -114.132 Base-Backbone interact. energy: 0.820 local terms energy: -123.609736 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 1.901 (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: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -577.626131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.626131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.794614 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.001 local terms energy: -164.326271 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.153 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -565.959002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.959002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.316909 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -154.591 Base-Backbone interact. energy: 0.489 local terms energy: -163.922331 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -46.049 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: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -565.121984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.241201 (E_RNA) where: Base-Base interactions energy: -400.621 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.001 local terms energy: -164.618777 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.710 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: 221 Temperature: 1.050000 Total energy: -555.083182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.083182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.232321 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.046 local terms energy: -150.203226 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -49.651 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: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -551.443800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.443800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.208484 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.761 local terms energy: -155.769387 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -47.870 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: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -538.902786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.902786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222573 (E_RNA) where: Base-Base interactions energy: -383.131 where: short stacking energy: -144.359 Base-Backbone interact. energy: -0.003 local terms energy: -156.088674 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -44.347 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -484.069294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.069294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.269992 (E_RNA) where: Base-Base interactions energy: -354.500 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.124 local terms energy: -131.645784 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -488.704234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.704234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.880036 (E_RNA) where: Base-Base interactions energy: -357.954 where: short stacking energy: -133.245 Base-Backbone interact. energy: 1.130 local terms energy: -133.055923 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 1.176 (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: 221 Temperature: 1.300000 Total energy: -475.163397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.163397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.997852 (E_RNA) where: Base-Base interactions energy: -357.205 where: short stacking energy: -130.877 Base-Backbone interact. energy: 3.225 local terms energy: -122.794164 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -438.571826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.571826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.363173 (E_RNA) where: Base-Base interactions energy: -329.350 where: short stacking energy: -126.608 Base-Backbone interact. energy: 0.585 local terms energy: -112.598023 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 2.791 (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: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -570.091722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.206701 (E_RNA) where: Base-Base interactions energy: -413.620 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.317 local terms energy: -156.270408 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -35.749 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.285 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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -568.167453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.167453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.400018 (E_RNA) where: Base-Base interactions energy: -417.614 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.217 local terms energy: -150.569317 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -46.864 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: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -555.884349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.884349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.300918 (E_RNA) where: Base-Base interactions energy: -400.954 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.307 local terms energy: -155.039819 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -47.855 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: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -556.328501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.328501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.668658 (E_RNA) where: Base-Base interactions energy: -396.525 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.892 local terms energy: -159.251234 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.780 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: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -538.362322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.362322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.927101 (E_RNA) where: Base-Base interactions energy: -392.639 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.045 local terms energy: -146.242648 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -44.586 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: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -542.544076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.544076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.149997 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.163 local terms energy: -147.747892 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -47.856 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: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -516.222109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.222109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.117053 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.910 local terms energy: -132.734082 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -41.229 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: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -473.171102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.171102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.523135 (E_RNA) where: Base-Base interactions energy: -345.195 where: short stacking energy: -125.348 Base-Backbone interact. energy: 0.284 local terms energy: -128.611349 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -35.790 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: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -463.563065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.563065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.183016 (E_RNA) where: Base-Base interactions energy: -341.903 where: short stacking energy: -120.309 Base-Backbone interact. energy: -0.209 local terms energy: -123.409607 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -446.074930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.074930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.647140 (E_RNA) where: Base-Base interactions energy: -326.950 where: short stacking energy: -131.162 Base-Backbone interact. energy: -0.086 local terms energy: -125.024693 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -577.473416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.473416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.669870 (E_RNA) where: Base-Base interactions energy: -408.236 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.226 local terms energy: -169.207729 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -50.821 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: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -567.888364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.888364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.985845 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -166.370 Base-Backbone interact. energy: -0.198 local terms energy: -148.662263 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -48.032 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: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -566.566737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766440 (E_RNA) where: Base-Base interactions energy: -418.044 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.002 local terms energy: -151.425534 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -571.718332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.718332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.901168 (E_RNA) where: Base-Base interactions energy: -412.883 where: short stacking energy: -161.598 Base-Backbone interact. energy: -0.456 local terms energy: -158.562411 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -49.666 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: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -560.273865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.273865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.837838 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -164.362 Base-Backbone interact. energy: -0.001 local terms energy: -149.479879 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -542.238864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.238864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.660744 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -153.523 Base-Backbone interact. energy: -0.022 local terms energy: -147.128821 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -44.207 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: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -501.217043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.217043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.943341 (E_RNA) where: Base-Base interactions energy: -362.524 where: short stacking energy: -136.802 Base-Backbone interact. energy: 1.664 local terms energy: -141.082971 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -35.231 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -466.083596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.083596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.731723 (E_RNA) where: Base-Base interactions energy: -339.912 where: short stacking energy: -135.357 Base-Backbone interact. energy: 0.735 local terms energy: -128.986755 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -471.892934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.892934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.166984 (E_RNA) where: Base-Base interactions energy: -349.856 where: short stacking energy: -130.177 Base-Backbone interact. energy: -0.203 local terms energy: -124.107583 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -443.870408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.870408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.395112 (E_RNA) where: Base-Base interactions energy: -326.218 where: short stacking energy: -123.399 Base-Backbone interact. energy: -0.282 local terms energy: -119.895404 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 2.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -574.667319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.667319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.832708 (E_RNA) where: Base-Base interactions energy: -412.188 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.226 local terms energy: -162.418984 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -20.149 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -582.789946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.789946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.142652 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -169.878 Base-Backbone interact. energy: -0.312 local terms energy: -167.731633 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.908 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: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -559.428579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.654547 (E_RNA) where: Base-Base interactions energy: -408.666 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.576 local terms energy: -152.241470 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -563.465240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.465240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553076 (E_RNA) where: Base-Base interactions energy: -408.896 where: short stacking energy: -159.103 Base-Backbone interact. energy: -0.280 local terms energy: -154.377135 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.088 (S_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: 224 Temperature: 1.100000 Total energy: -556.065480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.065480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.476015 (E_RNA) where: Base-Base interactions energy: -396.910 where: short stacking energy: -155.191 Base-Backbone interact. energy: -0.593 local terms energy: -158.972956 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -47.560 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -540.664192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.664192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.026585 (E_RNA) where: Base-Base interactions energy: -396.449 where: short stacking energy: -149.943 Base-Backbone interact. energy: -0.027 local terms energy: -144.629912 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -43.953 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -499.060015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.060015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.565224 (E_RNA) where: Base-Base interactions energy: -372.798 where: short stacking energy: -143.298 Base-Backbone interact. energy: 1.053 local terms energy: -127.820068 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -36.073 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: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -465.589655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.589655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.167421 (E_RNA) where: Base-Base interactions energy: -355.084 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.038 local terms energy: -111.044736 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -29.745 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: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -456.045881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.045881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.117271 (E_RNA) where: Base-Base interactions energy: -340.265 where: short stacking energy: -129.516 Base-Backbone interact. energy: 3.308 local terms energy: -123.160008 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -441.569188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.569188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.819296 (E_RNA) where: Base-Base interactions energy: -323.852 where: short stacking energy: -123.066 Base-Backbone interact. energy: 0.639 local terms energy: -121.606113 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -581.612606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.612606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.874445 (E_RNA) where: Base-Base interactions energy: -421.833 where: short stacking energy: -168.378 Base-Backbone interact. energy: -0.003 local terms energy: -160.037835 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -50.120 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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -574.302740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.302740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539389 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.002 local terms energy: -167.005771 where: bonds (distance) C4'-P energy: -32.104 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -562.262350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.262350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.889759 (E_RNA) where: Base-Base interactions energy: -402.060 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.008 local terms energy: -160.865163 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -557.279369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487205 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.005 local terms energy: -156.350416 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -550.393216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.711760 (E_RNA) where: Base-Base interactions energy: -400.479 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.175 local terms energy: -150.058275 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -45.773 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -525.358759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.358759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.742855 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -145.123 Base-Backbone interact. energy: -0.503 local terms energy: -142.304813 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -45.072 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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -497.879588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.879588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.442161 (E_RNA) where: Base-Base interactions energy: -370.370 where: short stacking energy: -139.416 Base-Backbone interact. energy: 1.806 local terms energy: -129.878173 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -34.527 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: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -472.113980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.113980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.846976 (E_RNA) where: Base-Base interactions energy: -361.920 where: short stacking energy: -133.960 Base-Backbone interact. energy: 0.436 local terms energy: -111.362735 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -29.524 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: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -444.826405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.826405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.384287 (E_RNA) where: Base-Base interactions energy: -335.362 where: short stacking energy: -117.085 Base-Backbone interact. energy: 1.126 local terms energy: -114.148156 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -466.638828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.638828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.593439 (E_RNA) where: Base-Base interactions energy: -340.300 where: short stacking energy: -133.198 Base-Backbone interact. energy: -0.389 local terms energy: -127.904891 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -585.904277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.904277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947835 (E_RNA) where: Base-Base interactions energy: -426.983 where: short stacking energy: -173.015 Base-Backbone interact. energy: -0.132 local terms energy: -158.833022 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -49.774 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: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -574.970686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.970686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.024349 (E_RNA) where: Base-Base interactions energy: -420.046 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.025 local terms energy: -156.196346 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -572.540190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.540190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762965 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.213 local terms energy: -161.179546 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -547.162715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.162715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.787618 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.017 local terms energy: -149.684365 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -45.732 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: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -544.663794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.663794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.526866 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -152.511 Base-Backbone interact. energy: -0.210 local terms energy: -157.360574 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -47.448 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -534.905741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.905741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.282054 (E_RNA) where: Base-Base interactions energy: -389.702 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.172 local terms energy: -145.407678 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -42.282 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: 6 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -479.219769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.219769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.658959 (E_RNA) where: Base-Base interactions energy: -344.483 where: short stacking energy: -127.692 Base-Backbone interact. energy: 5.206 local terms energy: -141.382228 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -484.158907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.158907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.562025 (E_RNA) where: Base-Base interactions energy: -358.944 where: short stacking energy: -135.379 Base-Backbone interact. energy: 3.243 local terms energy: -128.861604 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -37.134 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: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -462.448003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.448003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.403056 (E_RNA) where: Base-Base interactions energy: -349.821 where: short stacking energy: -126.891 Base-Backbone interact. energy: -0.644 local terms energy: -112.938424 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -37.307 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: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -449.870733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.870733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.610624 (E_RNA) where: Base-Base interactions energy: -326.760 where: short stacking energy: -121.261 Base-Backbone interact. energy: 1.130 local terms energy: -129.408765 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -586.901703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.901703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.928695 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.213 local terms energy: -167.718336 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -47.008 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: 5 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -566.588842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.003264 (E_RNA) where: Base-Base interactions energy: -406.474 where: short stacking energy: -164.114 Base-Backbone interact. energy: 0.284 local terms energy: -161.888534 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -563.916266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.916266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182735 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.126 local terms energy: -151.704530 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -555.363768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.363768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523106 (E_RNA) where: Base-Base interactions energy: -401.542 where: short stacking energy: -159.658 Base-Backbone interact. energy: -0.168 local terms energy: -154.010952 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -555.199303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.199303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.286100 (E_RNA) where: Base-Base interactions energy: -393.787 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.005 local terms energy: -162.494424 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -50.035 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: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -540.592388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.592388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.885217 (E_RNA) where: Base-Base interactions energy: -388.501 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.326 local terms energy: -152.058091 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -45.643 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: 7, replica: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -469.306472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.306472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.508282 (E_RNA) where: Base-Base interactions energy: -340.628 where: short stacking energy: -126.489 Base-Backbone interact. energy: -0.433 local terms energy: -129.447864 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -31.237 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: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -496.942860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.942860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.052964 (E_RNA) where: Base-Base interactions energy: -369.459 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.332 local terms energy: -127.261529 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -37.197 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: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -447.619503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.619503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.312631 (E_RNA) where: Base-Base interactions energy: -324.254 where: short stacking energy: -118.537 Base-Backbone interact. energy: 2.137 local terms energy: -128.196097 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 2.693 (S_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: 227 Temperature: 1.350000 Total energy: -426.485836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.485836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.809489 (E_RNA) where: Base-Base interactions energy: -313.825 where: short stacking energy: -118.050 Base-Backbone interact. energy: 3.332 local terms energy: -120.316060 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 4.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -574.503971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.657256 (E_RNA) where: Base-Base interactions energy: -418.959 where: short stacking energy: -168.166 Base-Backbone interact. energy: -0.045 local terms energy: -155.653397 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -49.172 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: 228 Temperature: 0.950000 Total energy: -576.782906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.782906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.102739 (E_RNA) where: Base-Base interactions energy: -414.577 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.003 local terms energy: -162.522051 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -47.990 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: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -575.255303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.255303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.661497 (E_RNA) where: Base-Base interactions energy: -408.671 where: short stacking energy: -160.646 Base-Backbone interact. energy: -0.019 local terms energy: -168.929810 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -554.552942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.552942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.767047 (E_RNA) where: Base-Base interactions energy: -397.366 where: short stacking energy: -153.799 Base-Backbone interact. energy: -0.279 local terms energy: -157.121252 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -43.823 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: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -547.907032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.907032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.171265 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.559 local terms energy: -148.088347 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -47.863 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -549.173533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.173533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.374328 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.004 local terms energy: -150.146809 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -48.068 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -506.815025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.815025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.032652 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -141.412 Base-Backbone interact. energy: 1.915 local terms energy: -133.085753 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -35.356 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -481.893685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.893685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.665069 (E_RNA) where: Base-Base interactions energy: -352.689 where: short stacking energy: -130.125 Base-Backbone interact. energy: 1.623 local terms energy: -131.598906 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -472.680007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.680007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.500732 (E_RNA) where: Base-Base interactions energy: -345.505 where: short stacking energy: -130.009 Base-Backbone interact. energy: 0.739 local terms energy: -130.734367 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -438.230696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.230696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.950082 (E_RNA) where: Base-Base interactions energy: -323.114 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.451 local terms energy: -116.537432 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -570.132761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.132761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.222961 (E_RNA) where: Base-Base interactions energy: -410.693 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.055 local terms energy: -159.474930 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.989 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -578.756956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.756956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.027763 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.911 local terms energy: -161.876577 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -570.078989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.078989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.183633 (E_RNA) where: Base-Base interactions energy: -414.262 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.000 local terms energy: -155.921109 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -46.744 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -568.094339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.094339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238556 (E_RNA) where: Base-Base interactions energy: -407.997 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.054 local terms energy: -160.187235 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -49.110 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: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -543.375814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.375814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.782232 (E_RNA) where: Base-Base interactions energy: -394.535 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.000 local terms energy: -151.432901 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -519.390987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.390987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.678625 (E_RNA) where: Base-Base interactions energy: -391.112 where: short stacking energy: -150.972 Base-Backbone interact. energy: 0.441 local terms energy: -129.007087 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -37.170 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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -531.046562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.046562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.404500 (E_RNA) where: Base-Base interactions energy: -383.817 where: short stacking energy: -145.707 Base-Backbone interact. energy: -0.064 local terms energy: -147.523976 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.581 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: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -457.798978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.798978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.794731 (E_RNA) where: Base-Base interactions energy: -335.894 where: short stacking energy: -130.072 Base-Backbone interact. energy: -0.667 local terms energy: -122.233522 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -34.094 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: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -469.267458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.267458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.931886 (E_RNA) where: Base-Base interactions energy: -345.274 where: short stacking energy: -123.197 Base-Backbone interact. energy: -0.451 local terms energy: -125.331955 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -430.888444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.888444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.053728 (E_RNA) where: Base-Base interactions energy: -312.969 where: short stacking energy: -114.427 Base-Backbone interact. energy: -0.583 local terms energy: -120.501915 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -595.588985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.588985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.848128 (E_RNA) where: Base-Base interactions energy: -420.586 where: short stacking energy: -168.254 Base-Backbone interact. energy: -0.567 local terms energy: -174.695113 where: bonds (distance) C4'-P energy: -34.427 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -51.825 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -567.890808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.890808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.478388 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.001 local terms energy: -160.392914 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -46.375 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: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -578.165125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.165125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.484239 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -161.766 Base-Backbone interact. energy: -0.041 local terms energy: -169.135572 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -49.393 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -555.174410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.174410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.547548 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.001 local terms energy: -155.614053 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -47.154 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: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -547.238191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.238191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.589373 (E_RNA) where: Base-Base interactions energy: -400.602 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.001 local terms energy: -147.360757 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -522.586464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.586464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.108128 (E_RNA) where: Base-Base interactions energy: -378.994 where: short stacking energy: -148.380 Base-Backbone interact. energy: -0.299 local terms energy: -143.814808 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -36.380 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: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -481.408576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.408576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.831129 (E_RNA) where: Base-Base interactions energy: -356.700 where: short stacking energy: -134.023 Base-Backbone interact. energy: 0.217 local terms energy: -125.348778 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -32.903 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: 8, replica: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -513.639816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.639816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.271969 (E_RNA) where: Base-Base interactions energy: -368.570 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.033 local terms energy: -145.669163 where: bonds (distance) C4'-P energy: -31.525 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -43.871 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: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -470.532081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.532081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.053137 (E_RNA) where: Base-Base interactions energy: -351.955 where: short stacking energy: -126.069 Base-Backbone interact. energy: 6.658 local terms energy: -127.319526 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -29.451 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -435.385019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.385019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.448373 (E_RNA) where: Base-Base interactions energy: -310.680 where: short stacking energy: -116.600 Base-Backbone interact. energy: 2.247 local terms energy: -131.015510 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -33.339 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -579.869779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.074537 (E_RNA) where: Base-Base interactions energy: -417.121 where: short stacking energy: -166.371 Base-Backbone interact. energy: -0.000 local terms energy: -164.564725 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.611 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -567.800361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.976119 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.130 local terms energy: -160.161867 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -563.041687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.041687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.177771 (E_RNA) where: Base-Base interactions energy: -401.761 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.281 local terms energy: -161.136636 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -48.380 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -571.285264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.285264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.363825 (E_RNA) where: Base-Base interactions energy: -408.465 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.455 local terms energy: -162.444044 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -44.953 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: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -553.128894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272146 (E_RNA) where: Base-Base interactions energy: -400.138 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.467 local terms energy: -152.667252 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -45.921 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -509.994127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.994127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.687518 (E_RNA) where: Base-Base interactions energy: -375.643 where: short stacking energy: -141.506 Base-Backbone interact. energy: 0.063 local terms energy: -135.106718 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -37.535 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: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -466.916198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.916198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.850512 (E_RNA) where: Base-Base interactions energy: -336.980 where: short stacking energy: -126.143 Base-Backbone interact. energy: -0.615 local terms energy: -131.255521 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -33.114 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -535.365279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.365279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.543119 (E_RNA) where: Base-Base interactions energy: -391.440 where: short stacking energy: -147.901 Base-Backbone interact. energy: -0.759 local terms energy: -143.343978 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -44.721 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: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -472.246259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.246259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.215310 (E_RNA) where: Base-Base interactions energy: -344.168 where: short stacking energy: -126.307 Base-Backbone interact. energy: 1.356 local terms energy: -131.403333 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -445.709135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.709135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.578052 (E_RNA) where: Base-Base interactions energy: -336.377 where: short stacking energy: -125.386 Base-Backbone interact. energy: 0.022 local terms energy: -111.223436 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -32.680 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -582.111921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.111921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.251875 (E_RNA) where: Base-Base interactions energy: -420.292 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.158 local terms energy: -161.801820 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.788 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: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -570.931466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.931466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.205813 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.014 local terms energy: -165.022987 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.313 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -569.514875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.514875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.666389 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -159.731 Base-Backbone interact. energy: -0.291 local terms energy: -158.201357 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.214 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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -556.517806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.517806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.685973 (E_RNA) where: Base-Base interactions energy: -402.906 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.000 local terms energy: -153.779527 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -49.711 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: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -554.398757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.398757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.846528 (E_RNA) where: Base-Base interactions energy: -404.494 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.000 local terms energy: -150.352135 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -44.513 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -513.314810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.314810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.741601 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -145.220 Base-Backbone interact. energy: 4.771 local terms energy: -144.344240 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -38.938 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: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -525.679001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.679001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.956235 (E_RNA) where: Base-Base interactions energy: -391.242 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.002 local terms energy: -134.711885 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -44.911 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: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -484.570311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.570311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.693867 (E_RNA) where: Base-Base interactions energy: -352.771 where: short stacking energy: -133.833 Base-Backbone interact. energy: -0.252 local terms energy: -132.670482 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 1.124 (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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -453.241036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.241036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.985277 (E_RNA) where: Base-Base interactions energy: -341.099 where: short stacking energy: -124.581 Base-Backbone interact. energy: -0.832 local terms energy: -114.054094 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -36.603 Dist. restrs. and SS energy: 2.744 (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: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -447.515175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.515175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.723083 (E_RNA) where: Base-Base interactions energy: -321.372 where: short stacking energy: -108.935 Base-Backbone interact. energy: -0.836 local terms energy: -126.514569 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -579.702970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.992321 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.128 local terms energy: -168.430421 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -50.476 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: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -574.099049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.099049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251438 (E_RNA) where: Base-Base interactions energy: -417.070 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.157 local terms energy: -157.024593 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -50.188 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -565.381090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.421651 (E_RNA) where: Base-Base interactions energy: -404.824 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.377 local terms energy: -162.917144 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -564.357456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.357456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.378533 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.239 local terms energy: -161.285325 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -553.676032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.676032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.090654 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.641 local terms energy: -150.327396 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -46.211 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -560.040154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.040154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.215703 (E_RNA) where: Base-Base interactions energy: -390.489 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.003 local terms energy: -169.723712 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -33.586 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.905 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: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -483.024489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.024489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.874066 (E_RNA) where: Base-Base interactions energy: -351.019 where: short stacking energy: -135.411 Base-Backbone interact. energy: 0.289 local terms energy: -133.144650 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -479.544154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.544154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.680378 (E_RNA) where: Base-Base interactions energy: -360.770 where: short stacking energy: -129.904 Base-Backbone interact. energy: 2.064 local terms energy: -123.324514 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -446.604198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.604198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.476131 (E_RNA) where: Base-Base interactions energy: -329.776 where: short stacking energy: -127.279 Base-Backbone interact. energy: 0.621 local terms energy: -118.321079 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -30.657 Dist. restrs. and SS energy: 0.872 (S_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: 233 Temperature: 1.350000 Total energy: -436.294014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.294014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.289873 (E_RNA) where: Base-Base interactions energy: -327.816 where: short stacking energy: -124.278 Base-Backbone interact. energy: -0.429 local terms energy: -112.835105 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -32.387 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -582.718184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.718184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.852879 (E_RNA) where: Base-Base interactions energy: -405.394 where: short stacking energy: -159.366 Base-Backbone interact. energy: -0.787 local terms energy: -176.672190 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.083 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: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -568.560868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.560868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.188569 (E_RNA) where: Base-Base interactions energy: -409.354 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.002 local terms energy: -160.139749 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -564.720160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.720160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.028678 (E_RNA) where: Base-Base interactions energy: -395.116 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.001 local terms energy: -169.911513 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.622 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: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -545.425652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.425652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.718402 (E_RNA) where: Base-Base interactions energy: -396.689 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.580 local terms energy: -153.797028 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -556.323402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.323402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.913009 (E_RNA) where: Base-Base interactions energy: -399.238 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.858 local terms energy: -156.817403 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -49.561 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -542.077962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.077962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420990 (E_RNA) where: Base-Base interactions energy: -386.031 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.070 local terms energy: -156.319594 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -43.324 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -499.958886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.958886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.891613 (E_RNA) where: Base-Base interactions energy: -350.893 where: short stacking energy: -137.969 Base-Backbone interact. energy: -1.472 local terms energy: -150.526994 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -40.522 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -487.246724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.246724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.861095 (E_RNA) where: Base-Base interactions energy: -369.131 where: short stacking energy: -143.905 Base-Backbone interact. energy: 1.766 local terms energy: -120.496160 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -33.798 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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -455.956956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.956956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.465195 (E_RNA) where: Base-Base interactions energy: -328.536 where: short stacking energy: -113.350 Base-Backbone interact. energy: -0.563 local terms energy: -128.481615 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -459.973047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.973047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.823950 (E_RNA) where: Base-Base interactions energy: -333.675 where: short stacking energy: -123.580 Base-Backbone interact. energy: 3.499 local terms energy: -131.647726 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -573.100804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.100804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.120461 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.157 local terms energy: -154.925995 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -568.865938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.865938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.484857 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -166.678 Base-Backbone interact. energy: 0.303 local terms energy: -158.804637 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -48.285 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: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -568.126705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.126705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.326824 (E_RNA) where: Base-Base interactions energy: -409.996 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.001 local terms energy: -158.329736 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -47.972 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: 235 Temperature: 1.050000 Total energy: -553.326504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.326504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.418574 (E_RNA) where: Base-Base interactions energy: -397.938 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.112 local terms energy: -155.369169 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -47.163 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: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -548.753124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.753124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.313015 (E_RNA) where: Base-Base interactions energy: -393.714 where: short stacking energy: -153.979 Base-Backbone interact. energy: -0.243 local terms energy: -155.895090 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -25.929 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -545.799868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.799868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.068517 (E_RNA) where: Base-Base interactions energy: -397.311 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.373 local terms energy: -148.383614 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -47.277 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -487.855186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.855186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.410805 (E_RNA) where: Base-Base interactions energy: -359.925 where: short stacking energy: -128.893 Base-Backbone interact. energy: 2.186 local terms energy: -130.875193 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -499.072494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.072494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.231991 (E_RNA) where: Base-Base interactions energy: -362.887 where: short stacking energy: -138.188 Base-Backbone interact. energy: 0.805 local terms energy: -138.149786 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 1.159 (S_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: 235 Temperature: 1.300000 Total energy: -443.963342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.963342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.858500 (E_RNA) where: Base-Base interactions energy: -339.812 where: short stacking energy: -130.011 Base-Backbone interact. energy: -0.581 local terms energy: -105.465652 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -444.760530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.760530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.867975 (E_RNA) where: Base-Base interactions energy: -328.304 where: short stacking energy: -129.122 Base-Backbone interact. energy: 3.177 local terms energy: -123.741057 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 4.107 (S_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: 236 Temperature: 0.900000 Total energy: -585.106390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.106390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.425447 (E_RNA) where: Base-Base interactions energy: -413.224 where: short stacking energy: -158.550 Base-Backbone interact. energy: -0.166 local terms energy: -173.462311 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -569.362997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.362997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.769218 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.122 local terms energy: -167.600695 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -31.609 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -47.764 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: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -561.935898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.935898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.338431 (E_RNA) where: Base-Base interactions energy: -401.228 where: short stacking energy: -158.137 Base-Backbone interact. energy: -0.326 local terms energy: -162.689093 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -45.283 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -557.367477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.367477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.558594 (E_RNA) where: Base-Base interactions energy: -406.263 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.009 local terms energy: -151.652785 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -543.813016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.813016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.012755 (E_RNA) where: Base-Base interactions energy: -404.468 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.001 local terms energy: -139.543829 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -46.817 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -539.439584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.439584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.775201 (E_RNA) where: Base-Base interactions energy: -385.689 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.003 local terms energy: -155.796346 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -513.371335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.371335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.729766 (E_RNA) where: Base-Base interactions energy: -374.830 where: short stacking energy: -152.527 Base-Backbone interact. energy: -1.003 local terms energy: -137.897058 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -42.341 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: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -503.368514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.368514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.807473 (E_RNA) where: Base-Base interactions energy: -368.629 where: short stacking energy: -138.490 Base-Backbone interact. energy: 1.347 local terms energy: -136.525077 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -35.363 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: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -449.017400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.017400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.664896 (E_RNA) where: Base-Base interactions energy: -331.354 where: short stacking energy: -122.572 Base-Backbone interact. energy: 1.151 local terms energy: -121.461276 where: bonds (distance) C4'-P energy: -12.216 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 2.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -423.945293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.945293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.318921 (E_RNA) where: Base-Base interactions energy: -314.356 where: short stacking energy: -116.690 Base-Backbone interact. energy: 0.620 local terms energy: -115.583523 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -578.679388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.679388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799384 (E_RNA) where: Base-Base interactions energy: -412.274 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.001 local terms energy: -166.524460 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.318 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -568.366746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.366746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.451061 (E_RNA) where: Base-Base interactions energy: -411.052 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.575 local terms energy: -156.823754 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -45.941 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: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -552.743585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.743585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876553 (E_RNA) where: Base-Base interactions energy: -396.466 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.004 local terms energy: -156.406939 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -45.338 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -554.336272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.336272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.670168 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.001 local terms energy: -147.354535 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -47.097 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -558.593066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.593066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.424780 (E_RNA) where: Base-Base interactions energy: -399.510 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.004 local terms energy: -159.910856 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -50.543 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: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -509.507663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.507663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.109779 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -145.472 Base-Backbone interact. energy: -0.398 local terms energy: -131.247096 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -41.575 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: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -526.472654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.472654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.704983 (E_RNA) where: Base-Base interactions energy: -387.268 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.077 local terms energy: -139.359583 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -45.564 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: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -470.058150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.058150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.480929 (E_RNA) where: Base-Base interactions energy: -350.764 where: short stacking energy: -132.754 Base-Backbone interact. energy: 0.308 local terms energy: -122.534289 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -459.632979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.632979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.252582 (E_RNA) where: Base-Base interactions energy: -334.844 where: short stacking energy: -129.723 Base-Backbone interact. energy: -0.061 local terms energy: -127.347794 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -432.245815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.245815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.957245 (E_RNA) where: Base-Base interactions energy: -327.356 where: short stacking energy: -118.017 Base-Backbone interact. energy: -0.765 local terms energy: -107.835955 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 3.711 (S_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: 238 Temperature: 0.900000 Total energy: -583.042822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.042822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.187474 (E_RNA) where: Base-Base interactions energy: -417.404 where: short stacking energy: -164.121 Base-Backbone interact. energy: -0.427 local terms energy: -165.357056 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -48.680 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: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -572.943041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.190147 (E_RNA) where: Base-Base interactions energy: -416.647 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.003 local terms energy: -156.540190 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.836 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: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -566.030246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.030246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.180677 (E_RNA) where: Base-Base interactions energy: -411.949 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.000 local terms energy: -154.231765 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -47.947 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: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -559.061074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.061074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581037 (E_RNA) where: Base-Base interactions energy: -409.975 where: short stacking energy: -162.564 Base-Backbone interact. energy: -0.003 local terms energy: -149.603493 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -46.453 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -570.649764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.649764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.848439 (E_RNA) where: Base-Base interactions energy: -412.112 where: short stacking energy: -160.443 Base-Backbone interact. energy: -0.043 local terms energy: -158.693170 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -50.195 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -520.964977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.964977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.332870 (E_RNA) where: Base-Base interactions energy: -385.951 where: short stacking energy: -145.789 Base-Backbone interact. energy: 0.345 local terms energy: -137.013945 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -476.766263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.766263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.457979 (E_RNA) where: Base-Base interactions energy: -355.229 where: short stacking energy: -133.155 Base-Backbone interact. energy: 0.563 local terms energy: -122.792133 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -36.035 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: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -523.731084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.731084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280041 (E_RNA) where: Base-Base interactions energy: -385.560 where: short stacking energy: -147.986 Base-Backbone interact. energy: -0.971 local terms energy: -138.994992 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -462.785050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.785050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.234750 (E_RNA) where: Base-Base interactions energy: -349.078 where: short stacking energy: -130.965 Base-Backbone interact. energy: 0.485 local terms energy: -114.641834 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -34.652 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: 238 Temperature: 1.350000 Total energy: -455.329092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.329092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.140587 (E_RNA) where: Base-Base interactions energy: -335.909 where: short stacking energy: -129.463 Base-Backbone interact. energy: 0.653 local terms energy: -122.884457 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -37.116 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -581.744113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.744113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.960004 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.165 local terms energy: -164.746752 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -47.945 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: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -572.851617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.851617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.083172 (E_RNA) where: Base-Base interactions energy: -418.271 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.207 local terms energy: -154.604974 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -49.966 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: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -576.774782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.951719 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.003 local terms energy: -158.180773 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -49.156 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: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -556.132977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.132977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.282692 (E_RNA) where: Base-Base interactions energy: -400.661 where: short stacking energy: -162.970 Base-Backbone interact. energy: -0.007 local terms energy: -155.686535 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.150 (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: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -544.201832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.201832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.408854 (E_RNA) where: Base-Base interactions energy: -395.943 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.010 local terms energy: -148.456428 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -47.394 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: 6, replica: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -522.178261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.178261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.623362 (E_RNA) where: Base-Base interactions energy: -378.058 where: short stacking energy: -142.161 Base-Backbone interact. energy: 0.159 local terms energy: -144.863005 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.445 (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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -494.603438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.603438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.093133 (E_RNA) where: Base-Base interactions energy: -373.753 where: short stacking energy: -138.216 Base-Backbone interact. energy: 4.036 local terms energy: -125.376603 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -34.994 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -531.731516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.731516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.044121 (E_RNA) where: Base-Base interactions energy: -382.942 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.007 local terms energy: -149.095096 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -44.793 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -449.575655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.575655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.375728 (E_RNA) where: Base-Base interactions energy: -333.611 where: short stacking energy: -130.049 Base-Backbone interact. energy: 2.679 local terms energy: -123.443697 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -33.598 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: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -468.914246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.914246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.803648 (E_RNA) where: Base-Base interactions energy: -335.932 where: short stacking energy: -129.385 Base-Backbone interact. energy: 0.794 local terms energy: -134.665799 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -36.719 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: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -576.595265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.595265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.776062 (E_RNA) where: Base-Base interactions energy: -413.724 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.003 local terms energy: -163.049064 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -47.818 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: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -577.773054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.773054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935330 (E_RNA) where: Base-Base interactions energy: -408.790 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.001 local terms energy: -169.143949 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -49.870 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -561.225935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.225935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395759 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.010 local terms energy: -153.737827 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -46.902 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: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -562.117321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.117321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.407938 (E_RNA) where: Base-Base interactions energy: -403.831 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.015 local terms energy: -158.562328 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -52.066 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: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -518.820195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.820195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.456467 (E_RNA) where: Base-Base interactions energy: -377.253 where: short stacking energy: -145.888 Base-Backbone interact. energy: -0.384 local terms energy: -142.242182 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -544.315046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.315046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.485458 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.244 local terms energy: -150.045203 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -46.257 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: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -530.498308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.498308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.880867 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -144.651 Base-Backbone interact. energy: -0.314 local terms energy: -144.885074 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -44.825 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: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -493.547719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.547719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.460073 (E_RNA) where: Base-Base interactions energy: -349.405 where: short stacking energy: -133.179 Base-Backbone interact. energy: -0.186 local terms energy: -144.868945 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -37.593 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: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -482.263990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.263990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.759245 (E_RNA) where: Base-Base interactions energy: -368.464 where: short stacking energy: -140.853 Base-Backbone interact. energy: -0.738 local terms energy: -114.557020 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -450.813682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.813682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.672137 (E_RNA) where: Base-Base interactions energy: -328.277 where: short stacking energy: -126.828 Base-Backbone interact. energy: 0.346 local terms energy: -124.741622 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -571.533196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.907484 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.066 local terms energy: -158.015550 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.405 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: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -574.622555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.622555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.147355 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -163.284 Base-Backbone interact. energy: -0.413 local terms energy: -159.865262 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -48.797 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: 3, replica: 10 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -567.432754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.432754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.815308 (E_RNA) where: Base-Base interactions energy: -410.825 where: short stacking energy: -162.475 Base-Backbone interact. energy: -1.044 local terms energy: -155.945770 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -47.430 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -518.202769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.202769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.367330 (E_RNA) where: Base-Base interactions energy: -380.623 where: short stacking energy: -145.118 Base-Backbone interact. energy: 0.817 local terms energy: -138.561411 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -43.286 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: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -540.168740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.312404 (E_RNA) where: Base-Base interactions energy: -398.044 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.006 local terms energy: -142.262495 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -11.752 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -47.680 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -538.642965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.642965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.017019 (E_RNA) where: Base-Base interactions energy: -392.329 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.012 local terms energy: -147.443337 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -525.624566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.624566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.286813 (E_RNA) where: Base-Base interactions energy: -386.873 where: short stacking energy: -149.844 Base-Backbone interact. energy: -0.002 local terms energy: -139.411864 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -45.638 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: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -488.790138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.790138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.460481 (E_RNA) where: Base-Base interactions energy: -356.145 where: short stacking energy: -133.167 Base-Backbone interact. energy: 1.321 local terms energy: -135.656124 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -466.912696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.912696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.194998 (E_RNA) where: Base-Base interactions energy: -352.463 where: short stacking energy: -136.763 Base-Backbone interact. energy: -0.294 local terms energy: -116.774680 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -447.412927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.412927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.508050 (E_RNA) where: Base-Base interactions energy: -327.260 where: short stacking energy: -123.897 Base-Backbone interact. energy: 0.436 local terms energy: -123.684025 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 3.095 (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: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -579.194182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.194182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.281889 (E_RNA) where: Base-Base interactions energy: -418.131 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.042 local terms energy: -161.108667 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -47.568 Dist. restrs. and SS energy: 0.088 (S_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: 242 Temperature: 0.950000 Total energy: -576.250362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.250362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752658 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -167.793 Base-Backbone interact. energy: -0.002 local terms energy: -160.276468 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.001 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: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -567.385101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.642880 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.528 local terms energy: -156.427292 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -48.431 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: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -521.713647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.713647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.026947 (E_RNA) where: Base-Base interactions energy: -392.215 where: short stacking energy: -147.246 Base-Backbone interact. energy: 0.673 local terms energy: -130.484147 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -37.366 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: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -556.626787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.626787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.829956 (E_RNA) where: Base-Base interactions energy: -410.038 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.414 local terms energy: -146.378180 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -48.418 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: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -541.559966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.559966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.401510 (E_RNA) where: Base-Base interactions energy: -400.901 where: short stacking energy: -154.959 Base-Backbone interact. energy: 0.798 local terms energy: -142.576859 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -526.539627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.596233 (E_RNA) where: Base-Base interactions energy: -396.812 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.007 local terms energy: -129.776315 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -47.410 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -479.052995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.052995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.820508 (E_RNA) where: Base-Base interactions energy: -355.619 where: short stacking energy: -131.755 Base-Backbone interact. energy: -0.773 local terms energy: -127.324556 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -488.636143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.636143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.728848 (E_RNA) where: Base-Base interactions energy: -360.547 where: short stacking energy: -135.253 Base-Backbone interact. energy: 0.989 local terms energy: -129.170710 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -39.565 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: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -432.264883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.264883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.470207 (E_RNA) where: Base-Base interactions energy: -311.621 where: short stacking energy: -122.717 Base-Backbone interact. energy: 0.285 local terms energy: -124.134309 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -30.909 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: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -571.711121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.711121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.068998 (E_RNA) where: Base-Base interactions energy: -412.904 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.000 local terms energy: -159.395402 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -568.145656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.145656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.266271 (E_RNA) where: Base-Base interactions energy: -412.232 where: short stacking energy: -166.998 Base-Backbone interact. energy: -0.128 local terms energy: -155.906349 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -47.812 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: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -566.665254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.665254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766737 (E_RNA) where: Base-Base interactions energy: -411.994 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.012 local terms energy: -156.011059 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -549.787586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.787586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.536590 (E_RNA) where: Base-Base interactions energy: -400.534 where: short stacking energy: -158.288 Base-Backbone interact. energy: -0.002 local terms energy: -150.782529 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -520.609752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.609752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.812121 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -146.836 Base-Backbone interact. energy: 0.674 local terms energy: -140.621348 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -536.362783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.362783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.748240 (E_RNA) where: Base-Base interactions energy: -384.695 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.075 local terms energy: -151.978496 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -45.089 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: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -541.416431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.416431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.553478 (E_RNA) where: Base-Base interactions energy: -393.856 where: short stacking energy: -153.931 Base-Backbone interact. energy: -1.187 local terms energy: -146.511043 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -50.245 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -490.172717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.172717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.391772 (E_RNA) where: Base-Base interactions energy: -350.305 where: short stacking energy: -128.945 Base-Backbone interact. energy: 1.265 local terms energy: -142.351174 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -448.686481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.686481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.470630 (E_RNA) where: Base-Base interactions energy: -345.429 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.070 local terms energy: -104.972121 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -409.920884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.920884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.756309 (E_RNA) where: Base-Base interactions energy: -297.215 where: short stacking energy: -113.446 Base-Backbone interact. energy: 0.903 local terms energy: -119.444134 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 5.835 (S_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: 244 Temperature: 0.900000 Total energy: -576.732052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.732052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.349499 (E_RNA) where: Base-Base interactions energy: -419.700 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.127 local terms energy: -157.522358 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -46.841 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: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -563.238612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.238612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381793 (E_RNA) where: Base-Base interactions energy: -401.701 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.343 local terms energy: -161.930790 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.143 (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: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -569.480874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.480874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.688505 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.009 local terms energy: -157.499300 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -34.611 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -554.377730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.526729 (E_RNA) where: Base-Base interactions energy: -414.321 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.246 local terms energy: -139.960035 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -48.251 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: 5, replica: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -540.564682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.564682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.963787 (E_RNA) where: Base-Base interactions energy: -401.679 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.172 local terms energy: -139.112937 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -44.194 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: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -501.603125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.603125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.457677 (E_RNA) where: Base-Base interactions energy: -379.592 where: short stacking energy: -150.691 Base-Backbone interact. energy: 0.534 local terms energy: -124.667736 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -538.012845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.012845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487090 (E_RNA) where: Base-Base interactions energy: -393.576 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.046 local terms energy: -145.196362 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -473.879148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.879148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.897314 (E_RNA) where: Base-Base interactions energy: -348.200 where: short stacking energy: -134.022 Base-Backbone interact. energy: 1.814 local terms energy: -129.736778 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -419.875405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.875405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.023509 (E_RNA) where: Base-Base interactions energy: -305.057 where: short stacking energy: -112.507 Base-Backbone interact. energy: 3.085 local terms energy: -120.051493 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 2.148 (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: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -443.642903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.642903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.721141 (E_RNA) where: Base-Base interactions energy: -330.524 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.380 local terms energy: -113.818004 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -28.791 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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -569.519437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.776042 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.039 local terms energy: -157.970981 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -47.127 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: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -574.046705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.046705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.343917 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.607 local terms energy: -157.426142 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.021 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.810 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: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -563.251959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.251959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423292 (E_RNA) where: Base-Base interactions energy: -406.677 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.001 local terms energy: -158.149195 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -551.774854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.774854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394131 (E_RNA) where: Base-Base interactions energy: -404.066 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.004 local terms energy: -148.323550 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -44.825 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: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -547.915030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.915030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.240779 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.000 local terms energy: -148.682481 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -47.151 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: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -544.660223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.660223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.946162 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.001 local terms energy: -145.396403 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -508.540175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.540175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.784090 (E_RNA) where: Base-Base interactions energy: -379.191 where: short stacking energy: -145.989 Base-Backbone interact. energy: 7.051 local terms energy: -136.644236 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.938 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: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -485.128884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.128884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.341221 (E_RNA) where: Base-Base interactions energy: -354.768 where: short stacking energy: -125.386 Base-Backbone interact. energy: 1.187 local terms energy: -133.271532 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -435.261033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.261033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.194477 (E_RNA) where: Base-Base interactions energy: -312.867 where: short stacking energy: -116.526 Base-Backbone interact. energy: -1.213 local terms energy: -123.235504 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -452.315283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.315283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.829036 (E_RNA) where: Base-Base interactions energy: -327.591 where: short stacking energy: -113.873 Base-Backbone interact. energy: -0.076 local terms energy: -125.161682 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -34.835 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: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -579.958267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.958267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.460433 (E_RNA) where: Base-Base interactions energy: -423.151 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.044 local terms energy: -157.266129 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -50.255 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: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -568.718522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892391 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -166.075 Base-Backbone interact. energy: -0.203 local terms energy: -157.129171 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -576.225825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.514425 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -169.045 Base-Backbone interact. energy: -0.166 local terms energy: -163.127151 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -48.126 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: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -558.360762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.360762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.403731 (E_RNA) where: Base-Base interactions energy: -399.523 where: short stacking energy: -154.675 Base-Backbone interact. energy: -0.001 local terms energy: -159.780467 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -546.309929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.309929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.367330 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.002 local terms energy: -147.510504 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -46.350 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: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -549.936044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.936044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.034196 (E_RNA) where: Base-Base interactions energy: -401.723 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.083 local terms energy: -149.386112 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -483.319660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.319660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.676822 (E_RNA) where: Base-Base interactions energy: -353.735 where: short stacking energy: -134.198 Base-Backbone interact. energy: -1.410 local terms energy: -129.532517 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -470.560944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.560944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.264802 (E_RNA) where: Base-Base interactions energy: -338.905 where: short stacking energy: -128.606 Base-Backbone interact. energy: -0.358 local terms energy: -134.290943 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -477.008280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.008280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.534192 (E_RNA) where: Base-Base interactions energy: -337.207 where: short stacking energy: -130.937 Base-Backbone interact. energy: 0.966 local terms energy: -142.292596 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -426.991318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.991318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.477678 (E_RNA) where: Base-Base interactions energy: -317.912 where: short stacking energy: -120.121 Base-Backbone interact. energy: 0.850 local terms energy: -111.416204 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 1.486 (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: 247 Temperature: 0.900000 Total energy: -577.594481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.594481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656261 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -160.224 Base-Backbone interact. energy: -0.001 local terms energy: -166.563973 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -46.022 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: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -569.322756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.431353 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.342 local terms energy: -153.310892 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -49.948 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: 247 Temperature: 1.000000 Total energy: -565.453973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.453973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.874405 (E_RNA) where: Base-Base interactions energy: -400.979 where: short stacking energy: -156.976 Base-Backbone interact. energy: -0.001 local terms energy: -164.894329 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.647 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: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -550.029070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.029070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.258731 (E_RNA) where: Base-Base interactions energy: -400.209 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.534 local terms energy: -149.515832 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -42.403 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: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -555.039336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.039336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.309156 (E_RNA) where: Base-Base interactions energy: -408.038 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.241 local terms energy: -147.029624 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.784 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -502.951253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.951253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.906211 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.526 local terms energy: -137.679818 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -40.459 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: 7, replica: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -544.254983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.254983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.554606 (E_RNA) where: Base-Base interactions energy: -397.501 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.212 local terms energy: -147.489021 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -471.226919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.226919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.593267 (E_RNA) where: Base-Base interactions energy: -338.165 where: short stacking energy: -123.869 Base-Backbone interact. energy: 0.265 local terms energy: -134.692669 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -33.649 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -470.370757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.370757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.403212 (E_RNA) where: Base-Base interactions energy: -350.819 where: short stacking energy: -128.978 Base-Backbone interact. energy: 0.013 local terms energy: -120.596533 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -443.606081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.606081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.491268 (E_RNA) where: Base-Base interactions energy: -328.864 where: short stacking energy: -130.402 Base-Backbone interact. energy: -0.739 local terms energy: -116.888294 where: bonds (distance) C4'-P energy: -10.867 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -576.931283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.931283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.203524 (E_RNA) where: Base-Base interactions energy: -424.255 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.027 local terms energy: -152.921249 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -48.558 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: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -570.439647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.439647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626923 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.141 local terms energy: -158.778433 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -48.242 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: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -567.085440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.286337 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.305 local terms energy: -161.744893 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -50.452 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -559.289668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.289668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.597723 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.003 local terms energy: -154.645207 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -45.637 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: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -551.310866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.310866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725346 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -153.343 Base-Backbone interact. energy: -0.212 local terms energy: -156.850263 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -20.341 tors. eta vs tors. theta energy: -49.238 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -497.458217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.458217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.046705 (E_RNA) where: Base-Base interactions energy: -364.014 where: short stacking energy: -136.063 Base-Backbone interact. energy: 0.117 local terms energy: -134.149576 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -35.397 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -534.414775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.414775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.556657 (E_RNA) where: Base-Base interactions energy: -389.545 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.375 local terms energy: -144.636701 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -44.650 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: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -488.996244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.996244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.543954 (E_RNA) where: Base-Base interactions energy: -359.717 where: short stacking energy: -138.429 Base-Backbone interact. energy: 2.483 local terms energy: -134.310209 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -460.674281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.674281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.721678 (E_RNA) where: Base-Base interactions energy: -340.051 where: short stacking energy: -120.495 Base-Backbone interact. energy: 1.441 local terms energy: -124.111523 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -464.523698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.523698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.777107 (E_RNA) where: Base-Base interactions energy: -350.697 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.237 local terms energy: -120.074770 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -571.846563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.846563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.991264 (E_RNA) where: Base-Base interactions energy: -413.743 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.005 local terms energy: -158.243158 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.394 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: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -574.117270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.117270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.487923 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.003 local terms energy: -156.980624 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -46.613 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: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -576.231843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.231843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.503649 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -169.206 Base-Backbone interact. energy: -0.005 local terms energy: -162.848057 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -50.707 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: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -563.481071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.481071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710938 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -163.593 Base-Backbone interact. energy: -0.005 local terms energy: -160.849000 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -48.873 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: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -549.621314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.621314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.212360 (E_RNA) where: Base-Base interactions energy: -390.252 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.049 local terms energy: -159.910785 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -47.841 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: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -542.483776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.483776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.855365 (E_RNA) where: Base-Base interactions energy: -390.343 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.940 local terms energy: -151.573232 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -45.703 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: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -496.340382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.340382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.023857 (E_RNA) where: Base-Base interactions energy: -368.488 where: short stacking energy: -125.005 Base-Backbone interact. energy: -0.314 local terms energy: -128.708647 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -462.133076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.133076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.534248 (E_RNA) where: Base-Base interactions energy: -336.856 where: short stacking energy: -127.351 Base-Backbone interact. energy: 0.331 local terms energy: -126.009099 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -32.684 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: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -460.390252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.390252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.139762 (E_RNA) where: Base-Base interactions energy: -342.941 where: short stacking energy: -124.931 Base-Backbone interact. energy: -0.413 local terms energy: -118.785957 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -474.218105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.218105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.328648 (E_RNA) where: Base-Base interactions energy: -353.622 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.668 local terms energy: -120.038538 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -36.365 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: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -574.482992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.482992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.551270 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.048 local terms energy: -158.457450 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -49.101 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: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -572.021363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.810788 (E_RNA) where: Base-Base interactions energy: -407.531 where: short stacking energy: -157.417 Base-Backbone interact. energy: -0.829 local terms energy: -164.497961 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -34.882 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -563.341024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.341024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.688053 (E_RNA) where: Base-Base interactions energy: -410.401 where: short stacking energy: -160.883 Base-Backbone interact. energy: -1.160 local terms energy: -152.290051 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -550.119152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.119152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.356384 (E_RNA) where: Base-Base interactions energy: -395.797 where: short stacking energy: -155.166 Base-Backbone interact. energy: -0.020 local terms energy: -154.539236 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -48.378 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: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -548.406738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.406738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.685500 (E_RNA) where: Base-Base interactions energy: -411.020 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.158 local terms energy: -137.697327 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -562.070728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.070728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.228587 (E_RNA) where: Base-Base interactions energy: -400.727 where: short stacking energy: -156.814 Base-Backbone interact. energy: -0.003 local terms energy: -161.576564 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -490.315635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.315635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.127685 (E_RNA) where: Base-Base interactions energy: -360.559 where: short stacking energy: -135.404 Base-Backbone interact. energy: -0.885 local terms energy: -129.684110 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -34.161 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: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -471.172975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.172975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.566256 (E_RNA) where: Base-Base interactions energy: -346.477 where: short stacking energy: -127.845 Base-Backbone interact. energy: 2.048 local terms energy: -131.137792 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 4.393 (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: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -480.446979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.446979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.119261 (E_RNA) where: Base-Base interactions energy: -359.476 where: short stacking energy: -137.090 Base-Backbone interact. energy: 0.765 local terms energy: -124.645086 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -441.627429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.627429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.500668 (E_RNA) where: Base-Base interactions energy: -322.301 where: short stacking energy: -117.622 Base-Backbone interact. energy: 0.077 local terms energy: -121.276841 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -573.793988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.793988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.921922 (E_RNA) where: Base-Base interactions energy: -420.110 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.002 local terms energy: -153.809837 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.155 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: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -577.746924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.746924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.029826 (E_RNA) where: Base-Base interactions energy: -419.293 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.289 local terms energy: -158.539336 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -551.403758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.403758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.562930 (E_RNA) where: Base-Base interactions energy: -399.673 where: short stacking energy: -150.491 Base-Backbone interact. energy: -0.108 local terms energy: -151.781888 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -42.993 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: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -560.110679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.110679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.357173 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.039 local terms energy: -157.265279 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -51.674 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: 251 Temperature: 1.100000 Total energy: -547.774321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.774321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.924895 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.161 local terms energy: -152.189166 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -44.457 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -543.008626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.008626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.363070 (E_RNA) where: Base-Base interactions energy: -394.181 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.007 local terms energy: -149.175026 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -46.594 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -480.893198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.893198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.750307 (E_RNA) where: Base-Base interactions energy: -362.750 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.094 local terms energy: -118.906264 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -29.878 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -489.373988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.373988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.011320 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.145 local terms energy: -130.049247 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -447.236584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.236584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.253951 (E_RNA) where: Base-Base interactions energy: -325.417 where: short stacking energy: -121.924 Base-Backbone interact. energy: -1.390 local terms energy: -124.447753 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -23.059 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -449.485999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.485999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.163875 (E_RNA) where: Base-Base interactions energy: -342.571 where: short stacking energy: -131.942 Base-Backbone interact. energy: 2.091 local terms energy: -112.684281 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -30.034 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: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -590.328276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.328276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361626 (E_RNA) where: Base-Base interactions energy: -422.586 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.006 local terms energy: -168.345712 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -584.514644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.514644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.548981 (E_RNA) where: Base-Base interactions energy: -418.864 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.078 local terms energy: -165.607209 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -50.690 Dist. restrs. and SS energy: 0.034 (S_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: 252 Temperature: 1.000000 Total energy: -554.842044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.916193 (E_RNA) where: Base-Base interactions energy: -402.277 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.103 local terms energy: -152.536460 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.016 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: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -560.610992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.610992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.905255 (E_RNA) where: Base-Base interactions energy: -400.426 where: short stacking energy: -149.405 Base-Backbone interact. energy: -0.202 local terms energy: -160.277707 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -45.436 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: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -546.898238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.898238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.852167 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -160.987 Base-Backbone interact. energy: -0.181 local terms energy: -146.578027 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -536.454728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.454728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.762534 (E_RNA) where: Base-Base interactions energy: -387.344 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.532 local terms energy: -148.886076 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -42.944 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: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -495.686101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.686101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.550758 (E_RNA) where: Base-Base interactions energy: -362.626 where: short stacking energy: -136.755 Base-Backbone interact. energy: 4.166 local terms energy: -138.971667 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -477.583035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.583035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.849568 (E_RNA) where: Base-Base interactions energy: -340.290 where: short stacking energy: -127.331 Base-Backbone interact. energy: 1.037 local terms energy: -140.831515 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -459.013660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.013660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.330836 (E_RNA) where: Base-Base interactions energy: -331.318 where: short stacking energy: -126.612 Base-Backbone interact. energy: 1.363 local terms energy: -131.689440 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -446.427747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.427747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.911535 (E_RNA) where: Base-Base interactions energy: -319.933 where: short stacking energy: -112.995 Base-Backbone interact. energy: -0.175 local terms energy: -127.803556 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -32.472 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: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -582.888212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.888212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.068517 (E_RNA) where: Base-Base interactions energy: -416.818 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.002 local terms energy: -166.248983 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -49.487 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: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -561.956037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.956037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.089721 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -162.012 Base-Backbone interact. energy: -0.014 local terms energy: -150.967761 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -559.768259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.768259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.097578 (E_RNA) where: Base-Base interactions energy: -411.686 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.409 local terms energy: -148.003090 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -44.304 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: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -562.402943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.402943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.890531 (E_RNA) where: Base-Base interactions energy: -402.342 where: short stacking energy: -153.138 Base-Backbone interact. energy: -0.712 local terms energy: -159.836578 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.897 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: 2 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -557.990104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.990104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.315786 (E_RNA) where: Base-Base interactions energy: -402.762 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.000 local terms energy: -155.553411 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -44.365 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: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -540.806164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.806164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.885684 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.024 local terms energy: -157.303951 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -44.799 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -499.261458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.261458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.842547 (E_RNA) where: Base-Base interactions energy: -373.187 where: short stacking energy: -147.114 Base-Backbone interact. energy: -0.012 local terms energy: -129.527002 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.883 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -462.909363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.909363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.732710 (E_RNA) where: Base-Base interactions energy: -341.338 where: short stacking energy: -129.279 Base-Backbone interact. energy: -0.060 local terms energy: -122.335532 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -33.922 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: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -485.206278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.206278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.656661 (E_RNA) where: Base-Base interactions energy: -363.852 where: short stacking energy: -140.001 Base-Backbone interact. energy: 0.977 local terms energy: -123.172045 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -464.212008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.212008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.022300 (E_RNA) where: Base-Base interactions energy: -337.144 where: short stacking energy: -125.969 Base-Backbone interact. energy: -0.840 local terms energy: -127.038351 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -31.310 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: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -588.542519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.542519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.699965 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -167.783 Base-Backbone interact. energy: -0.001 local terms energy: -167.699501 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -49.921 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: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -568.303171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.303171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462266 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -155.012 Base-Backbone interact. energy: -0.488 local terms energy: -159.391183 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -573.183027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.183027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.453717 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -167.068 Base-Backbone interact. energy: -0.005 local terms energy: -156.486758 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -47.377 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: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -559.900625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.900625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.984163 (E_RNA) where: Base-Base interactions energy: -412.998 where: short stacking energy: -161.467 Base-Backbone interact. energy: 0.710 local terms energy: -147.713756 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -559.803096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.161976 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.000 local terms energy: -159.425628 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -50.434 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: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -537.417368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.417368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.767732 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.057 local terms energy: -147.523677 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -47.428 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: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -508.347521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.347521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.815751 (E_RNA) where: Base-Base interactions energy: -367.697 where: short stacking energy: -137.236 Base-Backbone interact. energy: -0.446 local terms energy: -141.051394 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -475.037425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.037425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.902607 (E_RNA) where: Base-Base interactions energy: -357.723 where: short stacking energy: -132.624 Base-Backbone interact. energy: -1.082 local terms energy: -117.097311 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -31.784 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: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -487.837231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.837231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.613642 (E_RNA) where: Base-Base interactions energy: -364.562 where: short stacking energy: -132.540 Base-Backbone interact. energy: 3.332 local terms energy: -128.884469 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -440.188345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.188345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.996649 (E_RNA) where: Base-Base interactions energy: -330.354 where: short stacking energy: -120.056 Base-Backbone interact. energy: 0.002 local terms energy: -113.644114 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -32.781 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -582.023563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.283257 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.001 local terms energy: -170.533220 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: -48.798 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -572.412624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.412624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.685641 (E_RNA) where: Base-Base interactions energy: -406.514 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.006 local terms energy: -166.820516 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -563.942353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.942353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944064 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -161.550 Base-Backbone interact. energy: -0.077 local terms energy: -155.621635 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -549.002050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.002050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237724 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.796 local terms energy: -145.160917 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -48.615 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: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -545.753741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.753741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.937572 (E_RNA) where: Base-Base interactions energy: -393.157 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.001 local terms energy: -152.779309 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -47.022 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: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -513.317045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.317045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.791064 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.005 local terms energy: -137.243052 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -532.783870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.195035 (E_RNA) where: Base-Base interactions energy: -381.243 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.004 local terms energy: -151.948169 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -46.903 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: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -486.678415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.678415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.206713 (E_RNA) where: Base-Base interactions energy: -362.851 where: short stacking energy: -133.466 Base-Backbone interact. energy: -0.377 local terms energy: -123.978894 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -37.202 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: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -486.925713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.925713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.110588 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.526 local terms energy: -123.162258 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -33.811 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -448.513749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.513749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.148019 (E_RNA) where: Base-Base interactions energy: -333.765 where: short stacking energy: -122.743 Base-Backbone interact. energy: -0.133 local terms energy: -116.250527 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 1.634 (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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -585.659425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.659425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.594102 (E_RNA) where: Base-Base interactions energy: -416.674 where: short stacking energy: -171.169 Base-Backbone interact. energy: -0.078 local terms energy: -169.842565 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -582.457189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.457189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.576564 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.042 local terms energy: -164.081018 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -47.550 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: 256 Temperature: 1.000000 Total energy: -567.601468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.601468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.024310 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -167.116 Base-Backbone interact. energy: -0.161 local terms energy: -156.017321 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -50.671 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: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -559.327553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.327553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.723406 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.615 local terms energy: -150.590340 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.396 (S_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: 256 Temperature: 1.100000 Total energy: -509.338167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.338167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.354136 (E_RNA) where: Base-Base interactions energy: -367.016 where: short stacking energy: -133.738 Base-Backbone interact. energy: -0.212 local terms energy: -142.626548 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -541.308373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.308373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.540909 (E_RNA) where: Base-Base interactions energy: -390.915 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.264 local terms energy: -150.362405 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -43.743 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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -513.306812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.306812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.868162 (E_RNA) where: Base-Base interactions energy: -378.927 where: short stacking energy: -149.974 Base-Backbone interact. energy: -0.219 local terms energy: -134.721256 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -43.830 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -481.272166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.272166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.801898 (E_RNA) where: Base-Base interactions energy: -355.049 where: short stacking energy: -130.970 Base-Backbone interact. energy: -0.204 local terms energy: -126.549448 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -37.275 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: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -454.938689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.938689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.937042 (E_RNA) where: Base-Base interactions energy: -331.322 where: short stacking energy: -125.221 Base-Backbone interact. energy: -0.499 local terms energy: -127.116307 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -470.905579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.905579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.650864 (E_RNA) where: Base-Base interactions energy: -337.635 where: short stacking energy: -130.793 Base-Backbone interact. energy: -0.143 local terms energy: -133.871915 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -35.949 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: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -574.189005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.189005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.291888 (E_RNA) where: Base-Base interactions energy: -413.165 where: short stacking energy: -161.609 Base-Backbone interact. energy: -0.326 local terms energy: -160.800435 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -47.883 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: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -579.231703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.664887 (E_RNA) where: Base-Base interactions energy: -415.332 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.002 local terms energy: -164.331018 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -48.108 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: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -568.905899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.905899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372607 (E_RNA) where: Base-Base interactions energy: -419.347 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.213 local terms energy: -149.813158 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.065 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: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -563.035900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.035900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.508982 (E_RNA) where: Base-Base interactions energy: -409.477 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.281 local terms energy: -153.751005 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -48.636 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: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -514.657429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.657429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.252212 (E_RNA) where: Base-Base interactions energy: -384.305 where: short stacking energy: -146.373 Base-Backbone interact. energy: 0.243 local terms energy: -131.190599 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -39.103 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: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -533.588171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.364043 (E_RNA) where: Base-Base interactions energy: -379.303 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.135 local terms energy: -154.926059 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -46.284 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -489.274605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.274605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.128889 (E_RNA) where: Base-Base interactions energy: -370.065 where: short stacking energy: -142.422 Base-Backbone interact. energy: -0.115 local terms energy: -119.948860 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -36.150 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: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -486.315359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.315359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.081971 (E_RNA) where: Base-Base interactions energy: -359.984 where: short stacking energy: -138.845 Base-Backbone interact. energy: 0.501 local terms energy: -127.598171 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.986 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -457.517863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.517863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.633837 (E_RNA) where: Base-Base interactions energy: -326.387 where: short stacking energy: -132.367 Base-Backbone interact. energy: -0.126 local terms energy: -135.120150 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 4.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -472.036927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.036927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.536382 (E_RNA) where: Base-Base interactions energy: -345.905 where: short stacking energy: -126.681 Base-Backbone interact. energy: -0.672 local terms energy: -126.959097 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 1.499 (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: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -581.895957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.895957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.041021 (E_RNA) where: Base-Base interactions energy: -424.263 where: short stacking energy: -170.022 Base-Backbone interact. energy: -0.098 local terms energy: -158.252151 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -576.527278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.527278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615743 (E_RNA) where: Base-Base interactions energy: -416.457 where: short stacking energy: -165.563 Base-Backbone interact. energy: -0.013 local terms energy: -160.145206 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -564.984777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.984777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186527 (E_RNA) where: Base-Base interactions energy: -405.948 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.587 local terms energy: -158.651708 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.300 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: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -569.073498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.073498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355497 (E_RNA) where: Base-Base interactions energy: -416.541 where: short stacking energy: -170.819 Base-Backbone interact. energy: -0.017 local terms energy: -153.224034 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -558.901073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.901073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271613 (E_RNA) where: Base-Base interactions energy: -392.679 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.002 local terms energy: -166.590502 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.537 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: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -501.512079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.512079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.099089 (E_RNA) where: Base-Base interactions energy: -369.907 where: short stacking energy: -139.488 Base-Backbone interact. energy: 5.535 local terms energy: -137.727253 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -41.184 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: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -487.673519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.673519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.132076 (E_RNA) where: Base-Base interactions energy: -355.910 where: short stacking energy: -133.545 Base-Backbone interact. energy: 1.750 local terms energy: -133.972194 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -36.695 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: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -505.254019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.254019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.559796 (E_RNA) where: Base-Base interactions energy: -376.915 where: short stacking energy: -143.433 Base-Backbone interact. energy: -0.098 local terms energy: -128.547197 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -37.976 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: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -478.553670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.553670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.122683 (E_RNA) where: Base-Base interactions energy: -357.880 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.849 local terms energy: -121.393992 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 1.569 (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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -451.148486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.148486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.113831 (E_RNA) where: Base-Base interactions energy: -330.490 where: short stacking energy: -117.231 Base-Backbone interact. energy: -0.004 local terms energy: -121.618927 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -29.666 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: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -574.422601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.422601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830952 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.128 local terms energy: -161.276342 where: bonds (distance) C4'-P energy: -33.159 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -575.670090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.670090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.921927 (E_RNA) where: Base-Base interactions energy: -410.022 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.003 local terms energy: -166.411821 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -560.250173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.250173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.339374 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -155.548 Base-Backbone interact. energy: -0.024 local terms energy: -160.197643 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.769 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: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -561.244918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.649690 (E_RNA) where: Base-Base interactions energy: -402.856 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.001 local terms energy: -158.792729 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -48.654 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -556.055933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.055933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226288 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.205 local terms energy: -161.590632 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -506.961252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.961252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.156865 (E_RNA) where: Base-Base interactions energy: -373.972 where: short stacking energy: -145.927 Base-Backbone interact. energy: 0.741 local terms energy: -134.926125 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 1.196 (S_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: 259 Temperature: 1.200000 Total energy: -502.028712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.028712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.167153 (E_RNA) where: Base-Base interactions energy: -379.812 where: short stacking energy: -141.483 Base-Backbone interact. energy: -0.297 local terms energy: -122.058607 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.450 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: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -500.524939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.524939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.582579 (E_RNA) where: Base-Base interactions energy: -374.185 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.007 local terms energy: -127.391214 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -43.280 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: 9, replica: 4 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -470.106087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.106087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.405280 (E_RNA) where: Base-Base interactions energy: -351.307 where: short stacking energy: -133.256 Base-Backbone interact. energy: 1.563 local terms energy: -121.421497 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -461.339193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.339193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.051081 (E_RNA) where: Base-Base interactions energy: -337.799 where: short stacking energy: -125.901 Base-Backbone interact. energy: 2.556 local terms energy: -126.807679 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -33.426 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: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -582.527850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.527850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.802047 (E_RNA) where: Base-Base interactions energy: -414.874 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.008 local terms energy: -167.919807 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -27.839 tors. eta vs tors. theta energy: -51.098 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: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -569.298982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.574036 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.577 local terms energy: -163.689356 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.536 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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -574.225143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.225143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448173 (E_RNA) where: Base-Base interactions energy: -409.623 where: short stacking energy: -167.332 Base-Backbone interact. energy: -0.001 local terms energy: -164.824110 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.629 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: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -547.226559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.226559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.342090 (E_RNA) where: Base-Base interactions energy: -398.553 where: short stacking energy: -153.573 Base-Backbone interact. energy: -0.348 local terms energy: -148.441543 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -45.342 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -544.547048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.547048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674231 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.010 local terms energy: -142.044980 where: bonds (distance) C4'-P energy: -15.417 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -499.328507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.328507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.903698 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -137.087 Base-Backbone interact. energy: 4.495 local terms energy: -132.348881 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -36.885 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: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -531.345914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.345914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.423763 (E_RNA) where: Base-Base interactions energy: -383.318 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.360 local terms energy: -148.745554 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -47.727 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: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -485.076509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.076509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.613018 (E_RNA) where: Base-Base interactions energy: -363.838 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.339 local terms energy: -122.529563 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -478.975502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.975502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.226919 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -134.128 Base-Backbone interact. energy: -0.556 local terms energy: -114.675318 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -33.346 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: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -449.404924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.404924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.313641 (E_RNA) where: Base-Base interactions energy: -334.401 where: short stacking energy: -126.890 Base-Backbone interact. energy: 2.206 local terms energy: -119.118787 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 1.909 (S_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: 261 Temperature: 0.900000 Total energy: -574.874524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.874524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.071447 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.241 local terms energy: -159.071887 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -567.268922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.268922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.973316 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.504 local terms energy: -153.173879 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -561.090933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.090933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.232943 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.001 local terms energy: -154.986851 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -47.214 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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -559.943210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.943210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.326916 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -160.959 Base-Backbone interact. energy: -0.043 local terms energy: -159.726766 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -48.946 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: 5 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -550.512558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.512558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.714323 (E_RNA) where: Base-Base interactions energy: -402.603 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.302 local terms energy: -148.934898 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -554.537661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.537661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661207 (E_RNA) where: Base-Base interactions energy: -409.567 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.007 local terms energy: -145.087545 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -49.203 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: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -498.565706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.565706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.095553 (E_RNA) where: Base-Base interactions energy: -378.262 where: short stacking energy: -140.011 Base-Backbone interact. energy: 2.961 local terms energy: -123.794568 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -36.631 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: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -488.579097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.579097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.264757 (E_RNA) where: Base-Base interactions energy: -367.245 where: short stacking energy: -138.267 Base-Backbone interact. energy: -0.494 local terms energy: -121.786393 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -484.670715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.670715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.031470 (E_RNA) where: Base-Base interactions energy: -360.621 where: short stacking energy: -132.702 Base-Backbone interact. energy: 0.292 local terms energy: -124.701912 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -38.052 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: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -446.620730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.620730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.984437 (E_RNA) where: Base-Base interactions energy: -327.438 where: short stacking energy: -113.102 Base-Backbone interact. energy: 1.059 local terms energy: -122.605595 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -575.748281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.748281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.830926 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.125 local terms energy: -161.995456 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -48.114 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: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -565.743690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.743690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.934389 (E_RNA) where: Base-Base interactions energy: -406.743 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.724 local terms energy: -158.467618 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -47.910 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: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -572.750608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.750608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.884501 (E_RNA) where: Base-Base interactions energy: -412.028 where: short stacking energy: -162.502 Base-Backbone interact. energy: -0.001 local terms energy: -160.854905 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -48.382 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: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -559.099405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.099405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.410780 (E_RNA) where: Base-Base interactions energy: -401.222 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.092 local terms energy: -158.096874 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -47.847 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: 5, replica: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -547.449562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.449562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.584363 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -156.784 Base-Backbone interact. energy: -0.001 local terms energy: -144.062322 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -540.164463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.616433 (E_RNA) where: Base-Base interactions energy: -389.539 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.231 local terms energy: -150.846457 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -45.952 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -494.372081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.372081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.836771 (E_RNA) where: Base-Base interactions energy: -368.675 where: short stacking energy: -144.100 Base-Backbone interact. energy: 2.459 local terms energy: -128.620482 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -40.843 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: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -473.683446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.683446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.588465 (E_RNA) where: Base-Base interactions energy: -338.434 where: short stacking energy: -128.730 Base-Backbone interact. energy: 1.513 local terms energy: -137.667699 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.905 (S_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: 262 Temperature: 1.300000 Total energy: -502.330307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.330307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.028721 (E_RNA) where: Base-Base interactions energy: -365.682 where: short stacking energy: -136.011 Base-Backbone interact. energy: 0.611 local terms energy: -137.957674 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -37.885 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: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -443.760139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.760139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.734517 (E_RNA) where: Base-Base interactions energy: -329.122 where: short stacking energy: -125.761 Base-Backbone interact. energy: 0.013 local terms energy: -116.625527 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -573.028760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.156207 (E_RNA) where: Base-Base interactions energy: -417.858 where: short stacking energy: -164.744 Base-Backbone interact. energy: -0.001 local terms energy: -156.258921 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -568.526566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.526566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.129957 (E_RNA) where: Base-Base interactions energy: -405.840 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.239 local terms energy: -163.050939 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -557.563442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.563442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.866941 (E_RNA) where: Base-Base interactions energy: -406.913 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.005 local terms energy: -150.949445 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -48.554 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -558.795347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.795347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.953321 (E_RNA) where: Base-Base interactions energy: -402.853 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.053 local terms energy: -156.263052 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -561.106069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.106069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341097 (E_RNA) where: Base-Base interactions energy: -403.503 where: short stacking energy: -164.539 Base-Backbone interact. energy: 0.307 local terms energy: -158.145479 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -45.353 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: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -540.027602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.027602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475276 (E_RNA) where: Base-Base interactions energy: -390.986 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.038 local terms energy: -149.922278 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -44.122 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -507.598751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.598751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.224562 (E_RNA) where: Base-Base interactions energy: -373.115 where: short stacking energy: -139.454 Base-Backbone interact. energy: 0.825 local terms energy: -135.934530 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -37.043 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: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -488.029326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.029326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.237135 (E_RNA) where: Base-Base interactions energy: -379.728 where: short stacking energy: -139.016 Base-Backbone interact. energy: 1.637 local terms energy: -110.146425 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -37.296 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: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -465.312473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.312473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.231557 (E_RNA) where: Base-Base interactions energy: -345.800 where: short stacking energy: -138.654 Base-Backbone interact. energy: -0.103 local terms energy: -121.328992 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 1.919 (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: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -449.274793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.274793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.656935 (E_RNA) where: Base-Base interactions energy: -331.422 where: short stacking energy: -123.641 Base-Backbone interact. energy: 0.391 local terms energy: -119.625234 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 1.382 (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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -582.769787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.819532 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -175.178 Base-Backbone interact. energy: -0.002 local terms energy: -157.600602 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -49.594 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -585.701340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.701340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.875256 (E_RNA) where: Base-Base interactions energy: -422.284 where: short stacking energy: -169.711 Base-Backbone interact. energy: -0.108 local terms energy: -163.483641 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -48.405 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: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -570.472330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.828312 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.055 local terms energy: -153.219400 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -49.490 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: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -556.326235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.326235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.567004 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -156.792 Base-Backbone interact. energy: -0.749 local terms energy: -147.966069 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -44.501 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: 5, replica: 3 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -552.925320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.925320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.284849 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -166.824 Base-Backbone interact. energy: -0.006 local terms energy: -149.183439 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -545.316299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.316299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.642829 (E_RNA) where: Base-Base interactions energy: -401.641 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.002 local terms energy: -144.000357 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -49.290 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -492.936822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.936822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.444382 (E_RNA) where: Base-Base interactions energy: -371.546 where: short stacking energy: -140.058 Base-Backbone interact. energy: -0.274 local terms energy: -121.624447 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -35.151 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: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -500.297906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.297906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515923 (E_RNA) where: Base-Base interactions energy: -370.357 where: short stacking energy: -141.019 Base-Backbone interact. energy: 0.040 local terms energy: -130.198859 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -37.743 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: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -452.840415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.840415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.230572 (E_RNA) where: Base-Base interactions energy: -339.697 where: short stacking energy: -125.917 Base-Backbone interact. energy: 1.239 local terms energy: -115.773386 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 1.390 (S_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: 264 Temperature: 1.350000 Total energy: -451.988060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.988060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.325617 (E_RNA) where: Base-Base interactions energy: -331.725 where: short stacking energy: -121.988 Base-Backbone interact. energy: 0.463 local terms energy: -125.463280 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -578.837059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.837059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.929216 (E_RNA) where: Base-Base interactions energy: -416.520 where: short stacking energy: -169.788 Base-Backbone interact. energy: -0.165 local terms energy: -162.245006 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -49.249 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: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -572.683975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.683975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.865609 (E_RNA) where: Base-Base interactions energy: -416.797 where: short stacking energy: -166.566 Base-Backbone interact. energy: -0.415 local terms energy: -155.653433 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -49.067 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -555.732391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.732391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.026585 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.002 local terms energy: -152.109925 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -558.324933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.324933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.712944 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -160.117 Base-Backbone interact. energy: -0.173 local terms energy: -150.976555 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -46.809 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: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -553.616000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.616000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.769468 (E_RNA) where: Base-Base interactions energy: -401.610 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.001 local terms energy: -152.158688 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -47.965 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: 265 Temperature: 1.150000 Total energy: -531.589684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.589684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.363792 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.008 local terms energy: -146.878493 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -497.105802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.105802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.012671 (E_RNA) where: Base-Base interactions energy: -357.279 where: short stacking energy: -140.422 Base-Backbone interact. energy: 2.592 local terms energy: -144.325354 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -504.561552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.561552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.776258 (E_RNA) where: Base-Base interactions energy: -369.530 where: short stacking energy: -136.266 Base-Backbone interact. energy: -0.572 local terms energy: -136.723819 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -461.005988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.005988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.885305 (E_RNA) where: Base-Base interactions energy: -344.360 where: short stacking energy: -132.983 Base-Backbone interact. energy: -0.107 local terms energy: -119.418073 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -450.898983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.898983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.937700 (E_RNA) where: Base-Base interactions energy: -334.454 where: short stacking energy: -129.544 Base-Backbone interact. energy: -0.007 local terms energy: -117.476136 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -32.875 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -579.327297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.351495 (E_RNA) where: Base-Base interactions energy: -417.768 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.001 local terms energy: -161.582531 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.844 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -568.129820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.129820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.471193 (E_RNA) where: Base-Base interactions energy: -409.734 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.161 local terms energy: -158.576177 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.484 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: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -567.173496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.173496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.213148 (E_RNA) where: Base-Base interactions energy: -406.213 where: short stacking energy: -157.289 Base-Backbone interact. energy: -0.260 local terms energy: -160.740077 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -47.815 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: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -545.933597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.933597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.414767 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.048 local terms energy: -146.098141 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -47.041 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: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -532.963819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.963819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.980201 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.435 local terms energy: -146.844299 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -534.815618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.815618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.142761 (E_RNA) where: Base-Base interactions energy: -391.736 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.244 local terms energy: -147.138030 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -511.391670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.391670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.598631 (E_RNA) where: Base-Base interactions energy: -375.753 where: short stacking energy: -140.275 Base-Backbone interact. energy: 1.708 local terms energy: -137.764161 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.207 (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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -495.518897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.518897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.290291 (E_RNA) where: Base-Base interactions energy: -361.488 where: short stacking energy: -137.259 Base-Backbone interact. energy: -0.232 local terms energy: -134.570544 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.771 (S_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: 266 Temperature: 1.300000 Total energy: -439.480206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.480206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.190993 (E_RNA) where: Base-Base interactions energy: -324.365 where: short stacking energy: -119.058 Base-Backbone interact. energy: 0.624 local terms energy: -120.450516 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -437.979890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.979890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.281922 (E_RNA) where: Base-Base interactions energy: -326.421 where: short stacking energy: -128.074 Base-Backbone interact. energy: -0.787 local terms energy: -114.074287 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 3.302 (S_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: 267 Temperature: 0.900000 Total energy: -579.443457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.443457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.836234 (E_RNA) where: Base-Base interactions energy: -416.090 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.003 local terms energy: -163.743356 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.091 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -585.769769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.769769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.960447 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.021 local terms energy: -162.508259 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -46.450 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: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -558.257315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.257315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.650823 (E_RNA) where: Base-Base interactions energy: -409.941 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.004 local terms energy: -149.875553 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -552.360552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.360552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.768033 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.043 local terms energy: -150.793133 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -47.885 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: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -548.165904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.165904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.442525 (E_RNA) where: Base-Base interactions energy: -397.543 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.599 local terms energy: -150.300838 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -47.104 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: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -539.630051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.630051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.790028 (E_RNA) where: Base-Base interactions energy: -395.060 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.006 local terms energy: -146.794702 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.071 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -500.648520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.648520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.205139 (E_RNA) where: Base-Base interactions energy: -366.538 where: short stacking energy: -139.753 Base-Backbone interact. energy: -0.292 local terms energy: -136.718749 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -487.995913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.995913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.629649 (E_RNA) where: Base-Base interactions energy: -374.238 where: short stacking energy: -138.706 Base-Backbone interact. energy: 1.295 local terms energy: -115.686482 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -37.741 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: 9, replica: 8 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -430.210034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.210034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.944039 (E_RNA) where: Base-Base interactions energy: -323.559 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.516 local terms energy: -113.359219 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -411.066371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.066371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.128677 (E_RNA) where: Base-Base interactions energy: -310.904 where: short stacking energy: -119.719 Base-Backbone interact. energy: 0.027 local terms energy: -105.251762 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -572.933029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.933029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.099600 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.004 local terms energy: -162.440070 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -46.842 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: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -568.277355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.277355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.777344 (E_RNA) where: Base-Base interactions energy: -408.625 where: short stacking energy: -159.675 Base-Backbone interact. energy: -0.001 local terms energy: -160.151252 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -47.172 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: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -568.067466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.067466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.349419 (E_RNA) where: Base-Base interactions energy: -403.302 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.809 local terms energy: -164.238378 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -48.641 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: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -544.641825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.641825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.855255 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.489 local terms energy: -151.974112 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -46.110 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: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -548.403983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.403983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.668602 (E_RNA) where: Base-Base interactions energy: -404.171 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.014 local terms energy: -145.599261 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.265 (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: 268 Temperature: 1.150000 Total energy: -538.333311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.333311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.723116 (E_RNA) where: Base-Base interactions energy: -388.118 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.798 local terms energy: -151.202383 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -47.024 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -517.117784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.117784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.538062 (E_RNA) where: Base-Base interactions energy: -391.273 where: short stacking energy: -150.181 Base-Backbone interact. energy: 0.249 local terms energy: -130.746622 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -468.018429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.018429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.931205 (E_RNA) where: Base-Base interactions energy: -351.222 where: short stacking energy: -129.093 Base-Backbone interact. energy: -0.664 local terms energy: -117.045136 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -29.816 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: 268 Temperature: 1.300000 Total energy: -459.378547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.378547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.524022 (E_RNA) where: Base-Base interactions energy: -350.552 where: short stacking energy: -128.012 Base-Backbone interact. energy: -0.700 local terms energy: -110.271547 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 2.145 (S_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: 268 Temperature: 1.350000 Total energy: -422.174450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.174450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.780503 (E_RNA) where: Base-Base interactions energy: -316.515 where: short stacking energy: -116.084 Base-Backbone interact. energy: 3.478 local terms energy: -114.743784 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -577.753048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.753048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.837554 (E_RNA) where: Base-Base interactions energy: -416.023 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.002 local terms energy: -161.813113 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -48.574 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: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -568.015456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.015456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.049774 (E_RNA) where: Base-Base interactions energy: -415.443 where: short stacking energy: -163.827 Base-Backbone interact. energy: -0.001 local terms energy: -154.834696 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -558.522330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661556 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.003 local terms energy: -153.519173 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -560.612908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.612908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.442121 (E_RNA) where: Base-Base interactions energy: -409.203 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.419 local terms energy: -151.820469 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.829 (S_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: 269 Temperature: 1.100000 Total energy: -546.663548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.663548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.808000 (E_RNA) where: Base-Base interactions energy: -392.621 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.427 local terms energy: -154.716242 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -534.921898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.921898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.281949 (E_RNA) where: Base-Base interactions energy: -389.557 where: short stacking energy: -151.263 Base-Backbone interact. energy: -0.034 local terms energy: -145.691042 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -45.230 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: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -503.261038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.261038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.826094 (E_RNA) where: Base-Base interactions energy: -373.728 where: short stacking energy: -141.779 Base-Backbone interact. energy: 3.561 local terms energy: -135.213458 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -482.501039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.501039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.031286 (E_RNA) where: Base-Base interactions energy: -355.366 where: short stacking energy: -128.943 Base-Backbone interact. energy: -0.671 local terms energy: -126.994279 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -14.291 tors. eta vs tors. theta energy: -34.449 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: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -464.796778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.796778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.415328 (E_RNA) where: Base-Base interactions energy: -343.645 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.390 local terms energy: -122.380471 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -429.959218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.959218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.626317 (E_RNA) where: Base-Base interactions energy: -319.652 where: short stacking energy: -132.209 Base-Backbone interact. energy: -0.064 local terms energy: -119.910509 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -576.857580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.031284 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.008 local terms energy: -164.126425 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -571.967639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.967639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.071841 (E_RNA) where: Base-Base interactions energy: -410.173 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.321 local terms energy: -161.578581 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -48.579 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -571.899432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.899432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973084 (E_RNA) where: Base-Base interactions energy: -408.722 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.122 local terms energy: -164.076624 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -551.141543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.141543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.227849 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -158.572 Base-Backbone interact. energy: -0.166 local terms energy: -146.872069 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -549.933046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.933046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.245302 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.488 local terms energy: -149.621235 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -539.556422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.556422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.888891 (E_RNA) where: Base-Base interactions energy: -395.045 where: short stacking energy: -153.477 Base-Backbone interact. energy: -0.072 local terms energy: -144.820559 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -500.342115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.342115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.389020 (E_RNA) where: Base-Base interactions energy: -371.309 where: short stacking energy: -139.520 Base-Backbone interact. energy: 0.779 local terms energy: -130.859136 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -35.870 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: 8, replica: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -493.615435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.615435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.074290 (E_RNA) where: Base-Base interactions energy: -360.907 where: short stacking energy: -129.341 Base-Backbone interact. energy: -0.178 local terms energy: -134.671872 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -441.284582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.284582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.522768 (E_RNA) where: Base-Base interactions energy: -327.909 where: short stacking energy: -120.178 Base-Backbone interact. energy: -0.042 local terms energy: -116.662157 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -431.846410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.846410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.549812 (E_RNA) where: Base-Base interactions energy: -327.870 where: short stacking energy: -126.831 Base-Backbone interact. energy: 0.687 local terms energy: -105.366443 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -33.204 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: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -573.568586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.568586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.746396 (E_RNA) where: Base-Base interactions energy: -407.130 where: short stacking energy: -164.203 Base-Backbone interact. energy: -0.005 local terms energy: -166.689229 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.178 (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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -574.587610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.587610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.724689 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -168.940 Base-Backbone interact. energy: -0.213 local terms energy: -156.022856 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -561.242731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.242731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.549530 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.281 local terms energy: -147.346954 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -49.551 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: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -559.334048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.334048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.524957 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.019 local terms energy: -150.982843 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -541.208355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.208355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.649398 (E_RNA) where: Base-Base interactions energy: -397.334 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.214 local terms energy: -144.102021 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -46.221 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: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -546.394352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.394352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.763962 (E_RNA) where: Base-Base interactions energy: -395.670 where: short stacking energy: -157.520 Base-Backbone interact. energy: 0.218 local terms energy: -151.311886 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -45.868 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: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -496.682173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.682173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.965019 (E_RNA) where: Base-Base interactions energy: -372.173 where: short stacking energy: -140.110 Base-Backbone interact. energy: 0.685 local terms energy: -125.604726 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -490.850329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.850329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.850634 (E_RNA) where: Base-Base interactions energy: -360.488 where: short stacking energy: -138.633 Base-Backbone interact. energy: -0.694 local terms energy: -131.668445 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -432.928652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.928652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.388356 (E_RNA) where: Base-Base interactions energy: -315.545 where: short stacking energy: -116.034 Base-Backbone interact. energy: -0.249 local terms energy: -121.593865 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 4.460 (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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -448.182321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.182321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.336536 (E_RNA) where: Base-Base interactions energy: -326.818 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.015 local terms energy: -123.503919 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 2.154 (S_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: 272 Temperature: 0.900000 Total energy: -583.253776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.253776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.618551 (E_RNA) where: Base-Base interactions energy: -415.177 where: short stacking energy: -167.667 Base-Backbone interact. energy: -0.124 local terms energy: -168.468410 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -571.315177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.315177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.346410 (E_RNA) where: Base-Base interactions energy: -412.482 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.224 local terms energy: -158.698033 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -561.567968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.567968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.901705 (E_RNA) where: Base-Base interactions energy: -407.717 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.102 local terms energy: -154.082005 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -46.901 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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -558.655285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.655285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.030586 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.287 local terms energy: -152.177500 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -557.313523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.313523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630595 (E_RNA) where: Base-Base interactions energy: -400.520 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.043 local terms energy: -157.067059 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -48.616 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: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -540.383258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.383258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.250803 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -155.351 Base-Backbone interact. energy: -0.700 local terms energy: -146.668505 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -515.017221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.017221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534461 (E_RNA) where: Base-Base interactions energy: -375.871 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.295 local terms energy: -140.368818 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 1.517 (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: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -487.329830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.329830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.844099 (E_RNA) where: Base-Base interactions energy: -358.424 where: short stacking energy: -136.087 Base-Backbone interact. energy: -0.079 local terms energy: -129.340783 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -35.733 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: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -443.294615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.294615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.167611 (E_RNA) where: Base-Base interactions energy: -321.735 where: short stacking energy: -122.641 Base-Backbone interact. energy: -0.029 local terms energy: -124.403969 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -32.864 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -430.443238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.443238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.238389 (E_RNA) where: Base-Base interactions energy: -324.596 where: short stacking energy: -123.612 Base-Backbone interact. energy: 0.242 local terms energy: -110.884480 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -4.380 tors. eta vs tors. theta energy: -31.271 Dist. restrs. and SS energy: 4.795 (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: 273 Temperature: 0.900000 Total energy: -580.042789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.042789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.605834 (E_RNA) where: Base-Base interactions energy: -414.711 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.094 local terms energy: -166.643446 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.563 (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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -576.778885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.890724 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.041 local terms energy: -158.860647 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -49.297 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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -572.444862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.657727 (E_RNA) where: Base-Base interactions energy: -403.806 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.163 local terms energy: -168.689029 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -50.997 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: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -564.153932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.153932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.459660 (E_RNA) where: Base-Base interactions energy: -407.872 where: short stacking energy: -160.611 Base-Backbone interact. energy: -0.187 local terms energy: -156.400070 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.415 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: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -560.908111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.618156 (E_RNA) where: Base-Base interactions energy: -404.787 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.135 local terms energy: -156.695697 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -46.119 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: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -520.499833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.499833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.722270 (E_RNA) where: Base-Base interactions energy: -376.863 where: short stacking energy: -147.034 Base-Backbone interact. energy: -0.824 local terms energy: -143.035134 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -41.717 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: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -540.474987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.474987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.314531 (E_RNA) where: Base-Base interactions energy: -388.317 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.048 local terms energy: -152.949016 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -493.818426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.818426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.979355 (E_RNA) where: Base-Base interactions energy: -367.658 where: short stacking energy: -138.534 Base-Backbone interact. energy: -0.049 local terms energy: -126.271578 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -40.036 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: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -459.490906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.490906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.562379 (E_RNA) where: Base-Base interactions energy: -331.461 where: short stacking energy: -129.643 Base-Backbone interact. energy: -0.826 local terms energy: -132.275834 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 5.071 (S_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: 273 Temperature: 1.350000 Total energy: -436.491528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.491528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.496957 (E_RNA) where: Base-Base interactions energy: -318.576 where: short stacking energy: -119.808 Base-Backbone interact. energy: 0.006 local terms energy: -124.926905 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 7.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -573.966888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.966888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.067887 (E_RNA) where: Base-Base interactions energy: -404.753 where: short stacking energy: -156.983 Base-Backbone interact. energy: -0.001 local terms energy: -169.314001 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -45.964 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: 2, replica: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -563.697784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.697784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875753 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -158.176 Base-Backbone interact. energy: -0.051 local terms energy: -156.039977 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -44.643 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: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -576.284249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.284249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.367492 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.224 local terms energy: -167.046617 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -34.733 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -46.981 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: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -552.240629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.240629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.584205 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.005 local terms energy: -146.615932 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -563.314939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.598187 (E_RNA) where: Base-Base interactions energy: -401.655 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.004 local terms energy: -162.673735 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.138 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -516.921925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.921925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.149558 (E_RNA) where: Base-Base interactions energy: -383.336 where: short stacking energy: -144.431 Base-Backbone interact. energy: -0.045 local terms energy: -133.769413 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -39.101 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: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -499.371185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.371185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.484837 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -147.961 Base-Backbone interact. energy: 0.181 local terms energy: -124.337307 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -39.242 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: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -518.840680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.840680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.052167 (E_RNA) where: Base-Base interactions energy: -373.597 where: short stacking energy: -153.001 Base-Backbone interact. energy: -0.219 local terms energy: -146.236330 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -44.547 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -443.760076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.760076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.575032 (E_RNA) where: Base-Base interactions energy: -321.092 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.123 local terms energy: -125.496366 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -442.559965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.559965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.091329 (E_RNA) where: Base-Base interactions energy: -323.600 where: short stacking energy: -124.988 Base-Backbone interact. energy: 1.525 local terms energy: -127.015489 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 6.531 (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: 7 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -574.051239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.051239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.641375 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.137 local terms energy: -154.370242 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -46.569 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -578.222161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.222161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.631727 (E_RNA) where: Base-Base interactions energy: -412.673 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.001 local terms energy: -165.957549 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -51.080 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: 3, replica: 10 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -570.833224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.833224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.988278 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.000 local terms energy: -160.592556 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.396 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: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -557.039374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.039374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.132518 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -162.511 Base-Backbone interact. energy: -0.125 local terms energy: -140.816240 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -45.116 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: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -552.426672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.426672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.491012 (E_RNA) where: Base-Base interactions energy: -408.423 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.009 local terms energy: -147.190542 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -507.083455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.083455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.502637 (E_RNA) where: Base-Base interactions energy: -363.568 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.235 local terms energy: -143.699903 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -36.996 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: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -490.553180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.553180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.269299 (E_RNA) where: Base-Base interactions energy: -359.659 where: short stacking energy: -134.208 Base-Backbone interact. energy: -0.025 local terms energy: -131.585217 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -37.923 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -523.128012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.128012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.547582 (E_RNA) where: Base-Base interactions energy: -388.667 where: short stacking energy: -152.918 Base-Backbone interact. energy: -0.785 local terms energy: -134.095098 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -43.698 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: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -447.978141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.978141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.881205 (E_RNA) where: Base-Base interactions energy: -327.282 where: short stacking energy: -114.315 Base-Backbone interact. energy: 1.269 local terms energy: -122.868479 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -28.022 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -435.179458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.179458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.568200 (E_RNA) where: Base-Base interactions energy: -329.236 where: short stacking energy: -109.308 Base-Backbone interact. energy: 1.196 local terms energy: -108.528915 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -29.922 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -581.386996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.386996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.642141 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.005 local terms energy: -167.558479 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.381 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: 276 Temperature: 0.950000 Total energy: -567.555044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.555044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.658527 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -163.412 Base-Backbone interact. energy: -0.012 local terms energy: -151.671445 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -45.755 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -561.379138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.379138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.462131 (E_RNA) where: Base-Base interactions energy: -407.634 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.002 local terms energy: -153.825778 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -50.073 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: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -552.346270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.346270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576934 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.060 local terms energy: -140.351841 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -46.630 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: 276 Temperature: 1.100000 Total energy: -556.160678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.160678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.477214 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.001 local terms energy: -151.852082 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -47.310 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -492.818479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.818479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.407806 (E_RNA) where: Base-Base interactions energy: -365.899 where: short stacking energy: -137.146 Base-Backbone interact. energy: -0.055 local terms energy: -127.453719 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -36.425 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: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -523.863956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.863956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.010238 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -149.652 Base-Backbone interact. energy: -0.001 local terms energy: -136.537950 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -45.637 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: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -487.764149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.764149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.586057 (E_RNA) where: Base-Base interactions energy: -370.162 where: short stacking energy: -140.589 Base-Backbone interact. energy: 0.110 local terms energy: -118.534001 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -416.277793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.277793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.755827 (E_RNA) where: Base-Base interactions energy: -309.680 where: short stacking energy: -108.360 Base-Backbone interact. energy: 0.693 local terms energy: -111.768957 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -25.153 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -463.970215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.970215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.929411 (E_RNA) where: Base-Base interactions energy: -344.151 where: short stacking energy: -125.897 Base-Backbone interact. energy: -0.426 local terms energy: -120.352331 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -31.445 Dist. restrs. and SS energy: 0.959 (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: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -580.721845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995789 (E_RNA) where: Base-Base interactions energy: -416.925 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.001 local terms energy: -164.069913 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.438 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: 277 Temperature: 0.950000 Total energy: -567.845389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.845389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.020413 (E_RNA) where: Base-Base interactions energy: -414.754 where: short stacking energy: -170.262 Base-Backbone interact. energy: -0.003 local terms energy: -153.263345 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -50.958 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: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -552.412587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.412587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.582735 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.157 local terms energy: -157.165612 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -45.536 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: 277 Temperature: 1.050000 Total energy: -561.935136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.935136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.147291 (E_RNA) where: Base-Base interactions energy: -403.427 where: short stacking energy: -157.888 Base-Backbone interact. energy: -0.002 local terms energy: -158.717904 where: bonds (distance) C4'-P energy: -31.438 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -49.451 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: 277 Temperature: 1.100000 Total energy: -558.647948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.647948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.050282 (E_RNA) where: Base-Base interactions energy: -401.159 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.005 local terms energy: -157.886720 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -45.977 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: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -535.716607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.716607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.876436 (E_RNA) where: Base-Base interactions energy: -386.150 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.003 local terms energy: -149.722783 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -44.134 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: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -514.201715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.201715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.090496 (E_RNA) where: Base-Base interactions energy: -373.491 where: short stacking energy: -143.314 Base-Backbone interact. energy: -0.047 local terms energy: -141.551978 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -42.165 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: 8, replica: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -435.240152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.240152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.569499 (E_RNA) where: Base-Base interactions energy: -325.957 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.492 local terms energy: -112.120325 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -461.039743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.039743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.717112 (E_RNA) where: Base-Base interactions energy: -333.883 where: short stacking energy: -122.813 Base-Backbone interact. energy: 1.700 local terms energy: -129.534389 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -32.855 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: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -452.273569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.273569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.758006 (E_RNA) where: Base-Base interactions energy: -332.614 where: short stacking energy: -120.625 Base-Backbone interact. energy: -0.395 local terms energy: -121.668076 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -582.009526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.009526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.117980 (E_RNA) where: Base-Base interactions energy: -417.747 where: short stacking energy: -163.325 Base-Backbone interact. energy: 0.256 local terms energy: -164.626999 where: bonds (distance) C4'-P energy: -32.685 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -47.152 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: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -579.137602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.137602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.208942 (E_RNA) where: Base-Base interactions energy: -412.429 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.050 local terms energy: -166.730045 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -562.965798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.965798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220299 (E_RNA) where: Base-Base interactions energy: -413.529 where: short stacking energy: -164.392 Base-Backbone interact. energy: -0.001 local terms energy: -149.690193 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -44.524 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: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -568.673144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.673144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.883414 (E_RNA) where: Base-Base interactions energy: -408.114 where: short stacking energy: -163.793 Base-Backbone interact. energy: -0.025 local terms energy: -160.744865 where: bonds (distance) C4'-P energy: -34.226 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -47.465 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: 278 Temperature: 1.100000 Total energy: -551.235771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.235771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.562486 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -162.225 Base-Backbone interact. energy: -0.007 local terms energy: -150.550621 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.108 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: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -550.334764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.334764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.443876 (E_RNA) where: Base-Base interactions energy: -395.265 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.002 local terms energy: -155.177058 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -49.384 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: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -522.252547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.252547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.449939 (E_RNA) where: Base-Base interactions energy: -379.870 where: short stacking energy: -143.866 Base-Backbone interact. energy: -0.016 local terms energy: -142.834014 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -420.478344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.478344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.795402 (E_RNA) where: Base-Base interactions energy: -303.499 where: short stacking energy: -119.871 Base-Backbone interact. energy: -0.223 local terms energy: -129.072620 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 12.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -459.146362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.146362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.552023 (E_RNA) where: Base-Base interactions energy: -335.141 where: short stacking energy: -124.829 Base-Backbone interact. energy: 0.149 local terms energy: -125.559633 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -455.909012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.909012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.945784 (E_RNA) where: Base-Base interactions energy: -341.413 where: short stacking energy: -134.922 Base-Backbone interact. energy: -0.029 local terms energy: -115.503625 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -34.984 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: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -575.205382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.205382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.302350 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -170.279 Base-Backbone interact. energy: -0.366 local terms energy: -153.310323 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -46.686 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -577.535914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.535914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.626603 (E_RNA) where: Base-Base interactions energy: -413.778 where: short stacking energy: -165.404 Base-Backbone interact. energy: -0.374 local terms energy: -163.474203 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -50.546 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -555.303100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.303100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.381713 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.078 local terms energy: -152.787792 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -43.414 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: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -548.589328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.589328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.718963 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -149.981 Base-Backbone interact. energy: -0.086 local terms energy: -162.093195 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -549.574670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.574670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.143003 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.748 local terms energy: -152.684985 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -44.966 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: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -527.350409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.350409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.917771 (E_RNA) where: Base-Base interactions energy: -387.263 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.044 local terms energy: -140.803853 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -532.704551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.704551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.996507 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.025 local terms energy: -146.697358 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -42.753 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: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -479.692633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.692633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.285568 (E_RNA) where: Base-Base interactions energy: -352.848 where: short stacking energy: -124.828 Base-Backbone interact. energy: 1.962 local terms energy: -129.399683 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -31.818 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: 9, replica: 8 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -419.380757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.380757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.678327 (E_RNA) where: Base-Base interactions energy: -308.876 where: short stacking energy: -113.355 Base-Backbone interact. energy: -0.594 local terms energy: -117.208416 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -440.398853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.398853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.072672 (E_RNA) where: Base-Base interactions energy: -332.112 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.368 local terms energy: -108.593178 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -35.625 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: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -585.464020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.464020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.554514 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -174.336 Base-Backbone interact. energy: -0.000 local terms energy: -152.966367 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -49.800 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: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -572.276157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.276157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.381283 (E_RNA) where: Base-Base interactions energy: -409.078 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.065 local terms energy: -163.238696 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -46.994 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: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -562.962224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.962224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086222 (E_RNA) where: Base-Base interactions energy: -402.877 where: short stacking energy: -167.128 Base-Backbone interact. energy: -0.001 local terms energy: -160.269537 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -549.004352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.004352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342506 (E_RNA) where: Base-Base interactions energy: -407.349 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.256 local terms energy: -141.738012 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -45.901 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -544.814052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.814052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.249980 (E_RNA) where: Base-Base interactions energy: -400.758 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.292 local terms energy: -144.199982 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -44.880 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -536.210343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.210343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.523780 (E_RNA) where: Base-Base interactions energy: -392.745 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.045 local terms energy: -143.733660 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -42.775 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -528.962804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.962804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.466232 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.588 local terms energy: -132.247708 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -460.790623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.790623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.106218 (E_RNA) where: Base-Base interactions energy: -331.405 where: short stacking energy: -125.923 Base-Backbone interact. energy: -0.409 local terms energy: -132.291670 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -454.996604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.996604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.896263 (E_RNA) where: Base-Base interactions energy: -347.214 where: short stacking energy: -127.887 Base-Backbone interact. energy: -0.656 local terms energy: -108.026068 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.900 (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: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -405.143050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.143050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.701760 (E_RNA) where: Base-Base interactions energy: -294.538 where: short stacking energy: -118.075 Base-Backbone interact. energy: 1.482 local terms energy: -118.645217 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 6.559 (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: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -579.527289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.527289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.609375 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.001 local terms energy: -161.133046 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -50.137 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: 281 Temperature: 0.950000 Total energy: -573.094173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.094173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162416 (E_RNA) where: Base-Base interactions energy: -410.512 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.291 local terms energy: -164.756156 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.396 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -573.430038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.646602 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.173 local terms energy: -163.147770 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -50.944 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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -554.445572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.445572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758743 (E_RNA) where: Base-Base interactions energy: -402.454 where: short stacking energy: -158.359 Base-Backbone interact. energy: 1.549 local terms energy: -153.852940 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -43.163 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: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -539.858417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.858417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.060640 (E_RNA) where: Base-Base interactions energy: -394.629 where: short stacking energy: -151.818 Base-Backbone interact. energy: -0.004 local terms energy: -147.689156 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -559.249737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.249737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.361002 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.002 local terms energy: -153.189286 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -51.738 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -528.610818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.610818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.863804 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.001 local terms energy: -142.876363 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -45.331 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: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -479.521221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.521221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.961235 (E_RNA) where: Base-Base interactions energy: -348.669 where: short stacking energy: -136.421 Base-Backbone interact. energy: 3.184 local terms energy: -137.475821 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 3.440 (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: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -479.838551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.838551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.499579 (E_RNA) where: Base-Base interactions energy: -362.024 where: short stacking energy: -129.347 Base-Backbone interact. energy: 2.042 local terms energy: -120.517922 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -31.168 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: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -403.147119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.147119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.696819 (E_RNA) where: Base-Base interactions energy: -291.476 where: short stacking energy: -108.906 Base-Backbone interact. energy: -0.277 local terms energy: -117.944117 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 6.550 (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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -577.893750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.893750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.270675 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -165.103 Base-Backbone interact. energy: -0.148 local terms energy: -167.738067 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.685 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: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -578.717942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.717942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.866234 (E_RNA) where: Base-Base interactions energy: -416.179 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.001 local terms energy: -162.686018 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -52.447 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: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -572.925102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.925102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.021028 (E_RNA) where: Base-Base interactions energy: -411.606 where: short stacking energy: -167.690 Base-Backbone interact. energy: -0.028 local terms energy: -161.387436 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -51.201 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: 282 Temperature: 1.050000 Total energy: -552.229816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.229816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242088 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.006 local terms energy: -154.446907 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -549.599367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.599367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.755893 (E_RNA) where: Base-Base interactions energy: -393.091 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.741 local terms energy: -155.924267 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.683 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: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -534.593331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.593331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.596588 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.002 local terms energy: -139.119194 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -491.179569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.179569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.851851 (E_RNA) where: Base-Base interactions energy: -364.190 where: short stacking energy: -130.338 Base-Backbone interact. energy: 0.286 local terms energy: -127.947923 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -36.134 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -529.325895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.325895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.751515 (E_RNA) where: Base-Base interactions energy: -389.009 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.018 local terms energy: -140.724356 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -45.131 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: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -417.242613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.242613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.956390 (E_RNA) where: Base-Base interactions energy: -310.943 where: short stacking energy: -118.514 Base-Backbone interact. energy: 1.551 local terms energy: -113.563782 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -29.663 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -460.444530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.444530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.026718 (E_RNA) where: Base-Base interactions energy: -336.922 where: short stacking energy: -126.724 Base-Backbone interact. energy: -0.127 local terms energy: -124.978023 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 1.582 (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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -586.801416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.801416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.906795 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -168.916 Base-Backbone interact. energy: -0.053 local terms energy: -166.853698 where: bonds (distance) C4'-P energy: -31.753 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -573.281819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.281819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.327421 (E_RNA) where: Base-Base interactions energy: -408.420 where: short stacking energy: -160.459 Base-Backbone interact. energy: -0.002 local terms energy: -164.905419 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -565.187094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290341 (E_RNA) where: Base-Base interactions energy: -401.695 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.205 local terms energy: -163.390048 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -49.236 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: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -548.208467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.208467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.530606 (E_RNA) where: Base-Base interactions energy: -393.129 where: short stacking energy: -158.521 Base-Backbone interact. energy: -0.000 local terms energy: -155.400918 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -48.044 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: 283 Temperature: 1.100000 Total energy: -541.786819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.786819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.188090 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.576 local terms energy: -144.841576 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -45.865 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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -536.510879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.510879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.681796 (E_RNA) where: Base-Base interactions energy: -397.638 where: short stacking energy: -153.309 Base-Backbone interact. energy: -0.169 local terms energy: -139.114105 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -496.964417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.964417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.759346 (E_RNA) where: Base-Base interactions energy: -380.441 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.329 local terms energy: -116.988945 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -37.318 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: 8, replica: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -528.187597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.187597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.494581 (E_RNA) where: Base-Base interactions energy: -388.420 where: short stacking energy: -148.386 Base-Backbone interact. energy: -0.027 local terms energy: -140.367356 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.307 (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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -411.413669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.413669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.010773 (E_RNA) where: Base-Base interactions energy: -304.173 where: short stacking energy: -114.055 Base-Backbone interact. energy: 2.551 local terms energy: -117.388744 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -27.964 Dist. restrs. and SS energy: 7.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -448.201490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.201490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.891276 (E_RNA) where: Base-Base interactions energy: -330.837 where: short stacking energy: -126.280 Base-Backbone interact. energy: -0.520 local terms energy: -117.534756 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -30.797 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -573.929031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.929031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.347012 (E_RNA) where: Base-Base interactions energy: -412.642 where: short stacking energy: -159.178 Base-Backbone interact. energy: -0.001 local terms energy: -161.704063 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -45.444 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: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -573.839223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.839223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.254108 (E_RNA) where: Base-Base interactions energy: -408.244 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.213 local terms energy: -165.797586 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -50.739 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: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -561.189183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.189183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.428222 (E_RNA) where: Base-Base interactions energy: -399.402 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.001 local terms energy: -162.025938 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -46.405 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: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -547.207740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.207740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270578 (E_RNA) where: Base-Base interactions energy: -393.545 where: short stacking energy: -154.752 Base-Backbone interact. energy: -0.002 local terms energy: -153.738598 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -538.358050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.358050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.484667 (E_RNA) where: Base-Base interactions energy: -389.728 where: short stacking energy: -145.796 Base-Backbone interact. energy: 1.314 local terms energy: -150.655106 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -543.145595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.145595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.637524 (E_RNA) where: Base-Base interactions energy: -394.882 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.064 local terms energy: -148.691021 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -44.181 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: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -549.753202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.753202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.926237 (E_RNA) where: Base-Base interactions energy: -404.354 where: short stacking energy: -163.246 Base-Backbone interact. energy: -0.018 local terms energy: -145.554319 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -47.785 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: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -503.669419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.669419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879087 (E_RNA) where: Base-Base interactions energy: -377.782 where: short stacking energy: -142.689 Base-Backbone interact. energy: 4.170 local terms energy: -130.267280 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -34.087 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -449.348946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.348946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.729906 (E_RNA) where: Base-Base interactions energy: -323.599 where: short stacking energy: -123.089 Base-Backbone interact. energy: -1.628 local terms energy: -127.502403 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -418.451430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.451430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.459223 (E_RNA) where: Base-Base interactions energy: -309.392 where: short stacking energy: -115.193 Base-Backbone interact. energy: 0.530 local terms energy: -117.596854 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -593.236240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.236240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.472901 (E_RNA) where: Base-Base interactions energy: -428.035 where: short stacking energy: -172.803 Base-Backbone interact. energy: -0.001 local terms energy: -165.436682 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -51.006 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: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -569.360728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.360728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.719535 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.871 local terms energy: -166.132649 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -49.427 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: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -566.761907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.761907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.858775 (E_RNA) where: Base-Base interactions energy: -407.486 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.014 local terms energy: -159.358773 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.057 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -553.857586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.857586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.033928 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -164.635 Base-Backbone interact. energy: -0.080 local terms energy: -147.140503 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -46.211 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: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -549.634944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.634944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.945811 (E_RNA) where: Base-Base interactions energy: -408.111 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.148 local terms energy: -142.089762 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -540.091281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.091281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.424149 (E_RNA) where: Base-Base interactions energy: -388.577 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.004 local terms energy: -151.920066 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -535.752130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.752130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.116161 (E_RNA) where: Base-Base interactions energy: -393.892 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.003 local terms energy: -142.221386 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -47.094 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -488.776028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.776028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.725217 (E_RNA) where: Base-Base interactions energy: -355.361 where: short stacking energy: -133.270 Base-Backbone interact. energy: -0.412 local terms energy: -133.951516 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -36.996 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -479.240209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.240209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.348540 (E_RNA) where: Base-Base interactions energy: -342.602 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.427 local terms energy: -141.031456 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -410.305190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.305190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.944436 (E_RNA) where: Base-Base interactions energy: -308.468 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.164 local terms energy: -109.312739 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 7.639 (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: 286 Temperature: 0.900000 Total energy: -581.283983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.283983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.628859 (E_RNA) where: Base-Base interactions energy: -420.119 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.001 local terms energy: -161.508723 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -52.141 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: 10 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -576.660027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.660027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.814189 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.001 local terms energy: -158.089122 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -48.082 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: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -567.605616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.727792 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -153.515 Base-Backbone interact. energy: -0.470 local terms energy: -164.927380 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -562.895214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.895214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039893 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.329 local terms energy: -154.584377 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.931 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: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -559.898684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.898684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.158924 (E_RNA) where: Base-Base interactions energy: -403.886 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.000 local terms energy: -156.272677 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -47.472 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: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -535.461912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.828503 (E_RNA) where: Base-Base interactions energy: -397.121 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.001 local terms energy: -139.758225 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -41.868 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -529.211770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.211770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.590890 (E_RNA) where: Base-Base interactions energy: -374.957 where: short stacking energy: -144.785 Base-Backbone interact. energy: -0.419 local terms energy: -155.101350 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -484.656612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.656612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.653411 (E_RNA) where: Base-Base interactions energy: -353.240 where: short stacking energy: -131.259 Base-Backbone interact. energy: -0.255 local terms energy: -132.158448 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -35.096 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: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -477.611853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.611853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.411719 (E_RNA) where: Base-Base interactions energy: -339.542 where: short stacking energy: -127.624 Base-Backbone interact. energy: -0.109 local terms energy: -138.760762 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -37.026 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: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -413.337376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.337376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.759878 (E_RNA) where: Base-Base interactions energy: -310.081 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.485 local terms energy: -109.193688 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -567.662043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.662043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816663 (E_RNA) where: Base-Base interactions energy: -416.378 where: short stacking energy: -160.643 Base-Backbone interact. energy: 0.241 local terms energy: -151.679709 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -32.484 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -45.284 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: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -563.759082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.759082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.168206 (E_RNA) where: Base-Base interactions energy: -396.666 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.574 local terms energy: -166.994927 where: bonds (distance) C4'-P energy: -32.504 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.409 (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: 10 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -568.138959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.138959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510505 (E_RNA) where: Base-Base interactions energy: -407.869 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.016 local terms energy: -160.625214 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -50.454 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: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -561.591595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.591595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.676304 (E_RNA) where: Base-Base interactions energy: -408.631 where: short stacking energy: -159.267 Base-Backbone interact. energy: -0.197 local terms energy: -156.422900 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.575 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -545.118007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.118007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.816182 (E_RNA) where: Base-Base interactions energy: -392.902 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.010 local terms energy: -152.904914 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -47.172 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: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -530.266556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.453579 (E_RNA) where: Base-Base interactions energy: -379.908 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.591 local terms energy: -149.954706 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -46.272 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: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -545.446716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.446716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.708561 (E_RNA) where: Base-Base interactions energy: -386.464 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.175 local terms energy: -159.069730 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -23.862 tors. eta vs tors. theta energy: -47.303 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -487.754515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.754515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.269271 (E_RNA) where: Base-Base interactions energy: -349.068 where: short stacking energy: -129.454 Base-Backbone interact. energy: 1.002 local terms energy: -141.203737 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -485.330205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.330205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.987555 (E_RNA) where: Base-Base interactions energy: -357.018 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.242 local terms energy: -128.727901 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -38.080 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: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -412.469738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.469738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.853579 (E_RNA) where: Base-Base interactions energy: -308.868 where: short stacking energy: -119.031 Base-Backbone interact. energy: 0.144 local terms energy: -110.128965 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 6.384 (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: 3 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -574.090132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.090132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373705 (E_RNA) where: Base-Base interactions energy: -413.316 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.001 local terms energy: -161.056582 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -46.481 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: 2, replica: 9 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -567.956922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.956922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.456654 (E_RNA) where: Base-Base interactions energy: -410.458 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.321 local terms energy: -157.871041 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -563.685604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.685604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782190 (E_RNA) where: Base-Base interactions energy: -403.260 where: short stacking energy: -162.469 Base-Backbone interact. energy: -0.560 local terms energy: -159.961767 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -46.954 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: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -554.358990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.358990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447166 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -153.807 Base-Backbone interact. energy: 0.519 local terms energy: -155.821934 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. 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: -552.159383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.159383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.870970 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.003 local terms energy: -149.629630 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 0.712 (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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -545.273616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.273616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.119804 (E_RNA) where: Base-Base interactions energy: -399.521 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.143 local terms energy: -146.862598 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -537.893153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.893153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.140608 (E_RNA) where: Base-Base interactions energy: -395.931 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.048 local terms energy: -142.161029 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -44.138 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: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -478.727226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.727226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.967361 (E_RNA) where: Base-Base interactions energy: -347.662 where: short stacking energy: -130.750 Base-Backbone interact. energy: 0.172 local terms energy: -132.477379 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -463.556198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.556198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.226472 (E_RNA) where: Base-Base interactions energy: -352.169 where: short stacking energy: -133.510 Base-Backbone interact. energy: 0.133 local terms energy: -114.190360 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -401.526959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.526959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.597992 (E_RNA) where: Base-Base interactions energy: -290.386 where: short stacking energy: -102.494 Base-Backbone interact. energy: -0.368 local terms energy: -117.844387 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -27.391 Dist. restrs. and SS energy: 7.071 (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: 3 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -577.121506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.408478 (E_RNA) where: Base-Base interactions energy: -407.264 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.077 local terms energy: -170.068192 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -49.593 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: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -577.724404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.724404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.871140 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -166.650 Base-Backbone interact. energy: -0.145 local terms energy: -161.147321 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -50.938 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: 9 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -573.199406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.199406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.972585 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -166.416 Base-Backbone interact. energy: -0.001 local terms energy: -161.715022 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -567.164613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.164613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.200728 (E_RNA) where: Base-Base interactions energy: -407.757 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.346 local terms energy: -159.097983 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -51.206 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: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -546.933441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.933441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.336432 (E_RNA) where: Base-Base interactions energy: -390.786 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.014 local terms energy: -156.581481 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -552.894232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.894232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.175554 (E_RNA) where: Base-Base interactions energy: -391.720 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.131 local terms energy: -161.324315 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -47.378 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: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -528.214652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.214652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.552042 (E_RNA) where: Base-Base interactions energy: -382.842 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.176 local terms energy: -145.534458 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -47.240 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -483.028512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.028512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.407796 (E_RNA) where: Base-Base interactions energy: -359.266 where: short stacking energy: -134.537 Base-Backbone interact. energy: 0.903 local terms energy: -125.286546 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -466.349465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.349465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.830693 (E_RNA) where: Base-Base interactions energy: -341.902 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.006 local terms energy: -125.507133 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -409.759942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.759942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.707115 (E_RNA) where: Base-Base interactions energy: -296.393 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.517 local terms energy: -118.796693 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 5.947 (S_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: 290 Temperature: 0.900000 Total energy: -579.061031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.061031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.435128 (E_RNA) where: Base-Base interactions energy: -415.309 where: short stacking energy: -161.948 Base-Backbone interact. energy: -0.001 local terms energy: -164.167464 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.374 (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: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -577.593218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.593218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.935677 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -168.555 Base-Backbone interact. energy: -0.002 local terms energy: -158.917751 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -51.124 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: 3, replica: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -563.482647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.531908 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.127 local terms energy: -160.937495 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -46.596 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: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -574.851261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.851261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.104837 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.185 local terms energy: -166.512212 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -47.999 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: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -544.331383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.331383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.669692 (E_RNA) where: Base-Base interactions energy: -394.705 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.010 local terms energy: -149.955397 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -48.455 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: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -528.180670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.180670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.579494 (E_RNA) where: Base-Base interactions energy: -386.216 where: short stacking energy: -147.177 Base-Backbone interact. energy: -0.007 local terms energy: -143.471627 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -540.600743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.600743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.047305 (E_RNA) where: Base-Base interactions energy: -389.590 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.137 local terms energy: -151.320170 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -44.833 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: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -472.364060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.364060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.732306 (E_RNA) where: Base-Base interactions energy: -347.036 where: short stacking energy: -129.816 Base-Backbone interact. energy: 0.295 local terms energy: -126.990894 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -32.600 Dist. restrs. and SS energy: 1.368 (S_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: 290 Temperature: 1.300000 Total energy: -483.176306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.176306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.579203 (E_RNA) where: Base-Base interactions energy: -348.234 where: short stacking energy: -121.865 Base-Backbone interact. energy: -0.744 local terms energy: -134.600665 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -37.004 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: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -423.817932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.817932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.880381 (E_RNA) where: Base-Base interactions energy: -314.432 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.109 local terms energy: -114.339309 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -29.530 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -580.261280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.261280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.283078 (E_RNA) where: Base-Base interactions energy: -427.644 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.000 local terms energy: -152.638399 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -48.201 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: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -577.038261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.038261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.410262 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.189 local terms energy: -160.237933 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -46.691 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: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -560.186752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.186752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.549949 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.123 local terms energy: -152.303571 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -48.770 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: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -559.019744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.019744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.316372 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.122 local terms energy: -151.108185 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -552.250926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.250926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.620712 (E_RNA) where: Base-Base interactions energy: -402.405 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.000 local terms energy: -150.215013 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -45.605 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: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -548.717552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.717552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.789040 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.098 local terms energy: -147.309729 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -45.243 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -530.257948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.257948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.501117 (E_RNA) where: Base-Base interactions energy: -387.994 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.020 local terms energy: -142.487309 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -42.048 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: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -467.874461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.874461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.734790 (E_RNA) where: Base-Base interactions energy: -355.583 where: short stacking energy: -133.201 Base-Backbone interact. energy: -0.385 local terms energy: -112.766479 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -33.141 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: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -480.170067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.170067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.323674 (E_RNA) where: Base-Base interactions energy: -357.129 where: short stacking energy: -134.037 Base-Backbone interact. energy: -0.343 local terms energy: -123.852245 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -406.142865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.142865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.647116 (E_RNA) where: Base-Base interactions energy: -284.264 where: short stacking energy: -110.882 Base-Backbone interact. energy: -0.422 local terms energy: -126.477387 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -572.957311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.957311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.391041 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.214 local terms energy: -159.516950 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -45.894 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -572.051772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.051772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.228700 (E_RNA) where: Base-Base interactions energy: -414.493 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.003 local terms energy: -157.733488 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -50.963 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: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -570.371595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.371595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.533530 (E_RNA) where: Base-Base interactions energy: -408.893 where: short stacking energy: -163.941 Base-Backbone interact. energy: -0.051 local terms energy: -161.589296 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -49.883 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: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -565.056230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.056230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.761428 (E_RNA) where: Base-Base interactions energy: -401.196 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.690 local terms energy: -163.875630 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.723 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -556.718940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.718940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.040022 (E_RNA) where: Base-Base interactions energy: -403.039 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.142 local terms energy: -154.311424 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -536.852015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.852015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.181611 (E_RNA) where: Base-Base interactions energy: -385.464 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.006 local terms energy: -152.711380 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 1.330 (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: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -471.388244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.388244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.224141 (E_RNA) where: Base-Base interactions energy: -351.955 where: short stacking energy: -124.818 Base-Backbone interact. energy: 1.318 local terms energy: -121.586392 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -30.474 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: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -528.628227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.628227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.014442 (E_RNA) where: Base-Base interactions energy: -397.494 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.300 local terms energy: -131.820774 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -462.644187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.644187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.522153 (E_RNA) where: Base-Base interactions energy: -337.749 where: short stacking energy: -119.173 Base-Backbone interact. energy: -0.348 local terms energy: -125.424541 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -30.733 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: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -425.356075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.356075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.276916 (E_RNA) where: Base-Base interactions energy: -324.399 where: short stacking energy: -122.034 Base-Backbone interact. energy: 1.252 local terms energy: -109.130042 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 6.921 (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: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -576.975975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.975975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.024661 (E_RNA) where: Base-Base interactions energy: -409.577 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.244 local terms energy: -167.203638 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.573 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -570.706997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.706997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.173019 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.001 local terms energy: -159.602475 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.466 (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: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -556.687093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.687093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.881407 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.004 local terms energy: -151.947188 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -48.418 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: 293 Temperature: 1.050000 Total energy: -553.506016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.506016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.743672 (E_RNA) where: Base-Base interactions energy: -396.684 where: short stacking energy: -160.850 Base-Backbone interact. energy: -0.589 local terms energy: -156.470869 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -51.403 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: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -551.033772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.033772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.218940 (E_RNA) where: Base-Base interactions energy: -388.147 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.004 local terms energy: -163.068054 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -46.912 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: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -541.851492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.851492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.995649 (E_RNA) where: Base-Base interactions energy: -397.883 where: short stacking energy: -152.108 Base-Backbone interact. energy: -0.001 local terms energy: -144.111664 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -47.808 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: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -492.742192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.742192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.921883 (E_RNA) where: Base-Base interactions energy: -369.996 where: short stacking energy: -141.682 Base-Backbone interact. energy: 1.772 local terms energy: -124.697321 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -34.038 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -523.734361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.734361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.994687 (E_RNA) where: Base-Base interactions energy: -393.660 where: short stacking energy: -150.409 Base-Backbone interact. energy: 0.273 local terms energy: -130.607997 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -45.523 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -472.232435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.232435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.518343 (E_RNA) where: Base-Base interactions energy: -348.481 where: short stacking energy: -129.758 Base-Backbone interact. energy: 0.600 local terms energy: -124.637652 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -30.915 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: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -426.198588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.198588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.283988 (E_RNA) where: Base-Base interactions energy: -308.740 where: short stacking energy: -118.143 Base-Backbone interact. energy: 3.630 local terms energy: -127.173656 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 6.085 (S_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: 294 Temperature: 0.900000 Total energy: -588.256878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352925 (E_RNA) where: Base-Base interactions energy: -413.534 where: short stacking energy: -164.496 Base-Backbone interact. energy: -0.486 local terms energy: -174.333372 where: bonds (distance) C4'-P energy: -32.673 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -52.178 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: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -569.568264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.568264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.015215 (E_RNA) where: Base-Base interactions energy: -409.882 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.001 local terms energy: -160.132476 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -48.769 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: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -563.275978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.275978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.642475 (E_RNA) where: Base-Base interactions energy: -408.242 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.007 local terms energy: -155.393599 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -49.787 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: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -551.240190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.240190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.546663 (E_RNA) where: Base-Base interactions energy: -403.060 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.037 local terms energy: -148.450344 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -43.626 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: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -538.276896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.276896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.402694 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.006 local terms energy: -140.423246 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -44.407 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: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -538.688759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.777827 (E_RNA) where: Base-Base interactions energy: -402.137 where: short stacking energy: -156.264 Base-Backbone interact. energy: -0.004 local terms energy: -136.636624 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -49.398 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -526.505094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.505094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.154176 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.026 local terms energy: -138.484740 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -43.401 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: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -478.617165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.617165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.431767 (E_RNA) where: Base-Base interactions energy: -357.945 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.227 local terms energy: -121.259662 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -33.151 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: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -481.585229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.585229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.464594 (E_RNA) where: Base-Base interactions energy: -347.588 where: short stacking energy: -127.802 Base-Backbone interact. energy: -0.901 local terms energy: -134.028475 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -421.448861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.448861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.361673 (E_RNA) where: Base-Base interactions energy: -310.213 where: short stacking energy: -108.293 Base-Backbone interact. energy: 0.500 local terms energy: -116.649031 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -583.880441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.880441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.192981 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -171.158 Base-Backbone interact. energy: -0.001 local terms energy: -168.228190 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -52.306 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -578.609456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.609456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.768275 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -164.231 Base-Backbone interact. energy: -0.001 local terms energy: -168.818992 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -49.020 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: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -561.889124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.199841 (E_RNA) where: Base-Base interactions energy: -412.606 where: short stacking energy: -166.376 Base-Backbone interact. energy: -0.002 local terms energy: -149.591226 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -48.611 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: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -546.580828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.827648 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.071 local terms energy: -151.563545 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -41.951 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -551.065142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.065142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.286211 (E_RNA) where: Base-Base interactions energy: -395.493 where: short stacking energy: -148.172 Base-Backbone interact. energy: -0.564 local terms energy: -155.229558 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -47.529 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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -539.179249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.179249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328673 (E_RNA) where: Base-Base interactions energy: -390.055 where: short stacking energy: -147.553 Base-Backbone interact. energy: -0.006 local terms energy: -149.267823 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -44.990 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: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -526.542683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.542683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.321606 (E_RNA) where: Base-Base interactions energy: -383.459 where: short stacking energy: -153.853 Base-Backbone interact. energy: -0.217 local terms energy: -143.645081 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -44.550 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: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -475.461148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.461148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.475482 (E_RNA) where: Base-Base interactions energy: -360.424 where: short stacking energy: -135.792 Base-Backbone interact. energy: -0.063 local terms energy: -117.491563 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -492.183078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.183078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.859562 (E_RNA) where: Base-Base interactions energy: -361.938 where: short stacking energy: -138.714 Base-Backbone interact. energy: 2.529 local terms energy: -133.450018 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -33.667 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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -446.665153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.665153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.818029 (E_RNA) where: Base-Base interactions energy: -335.961 where: short stacking energy: -123.202 Base-Backbone interact. energy: 0.157 local terms energy: -112.013724 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -582.761801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.761801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055017 (E_RNA) where: Base-Base interactions energy: -421.138 where: short stacking energy: -172.660 Base-Backbone interact. energy: -0.001 local terms energy: -161.916423 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -52.195 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: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -577.591336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.591336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.850740 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.747 local terms energy: -165.778595 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -34.443 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -50.166 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: 3, replica: 10 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -557.376341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.376341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.502060 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.145 local terms energy: -148.482649 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -46.718 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: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -558.206851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.206851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.261811 (E_RNA) where: Base-Base interactions energy: -402.628 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.594 local terms energy: -156.040340 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 1.055 (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: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -547.562627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.562627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.156611 (E_RNA) where: Base-Base interactions energy: -398.015 where: short stacking energy: -160.392 Base-Backbone interact. energy: 1.801 local terms energy: -152.585799 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -533.404062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.404062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.641478 (E_RNA) where: Base-Base interactions energy: -387.874 where: short stacking energy: -152.521 Base-Backbone interact. energy: -0.307 local terms energy: -145.460782 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -41.078 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: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -539.969826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.969826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.533430 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -154.000 Base-Backbone interact. energy: -0.487 local terms energy: -146.599324 where: bonds (distance) C4'-P energy: -25.574 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -46.232 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: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -455.430376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.430376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.857298 (E_RNA) where: Base-Base interactions energy: -340.838 where: short stacking energy: -124.202 Base-Backbone interact. energy: 2.743 local terms energy: -118.545548 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -465.802165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.802165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.347330 (E_RNA) where: Base-Base interactions energy: -344.026 where: short stacking energy: -124.262 Base-Backbone interact. energy: 0.247 local terms energy: -122.568094 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -34.426 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: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -431.461612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.461612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.833205 (E_RNA) where: Base-Base interactions energy: -310.161 where: short stacking energy: -114.477 Base-Backbone interact. energy: -0.198 local terms energy: -124.473769 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -581.521444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.521444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.655945 (E_RNA) where: Base-Base interactions energy: -417.592 where: short stacking energy: -169.920 Base-Backbone interact. energy: -0.006 local terms energy: -164.058392 where: bonds (distance) C4'-P energy: -26.618 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -50.228 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -574.115695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.115695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639460 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -168.951 Base-Backbone interact. energy: 0.097 local terms energy: -163.145867 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.524 (S_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: 297 Temperature: 1.000000 Total energy: -569.064178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363729 (E_RNA) where: Base-Base interactions energy: -413.254 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.003 local terms energy: -156.106463 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -48.337 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: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -564.112865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.112865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.350495 (E_RNA) where: Base-Base interactions energy: -407.726 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.001 local terms energy: -156.623961 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -46.776 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: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -551.160618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.160618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.361931 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.003 local terms energy: -148.248136 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -540.309929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.309929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.707189 (E_RNA) where: Base-Base interactions energy: -390.725 where: short stacking energy: -149.255 Base-Backbone interact. energy: -0.239 local terms energy: -149.743047 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -46.300 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: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -535.737941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.737941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.848887 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -146.046 Base-Backbone interact. energy: 2.233 local terms energy: -150.421872 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -46.791 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -467.769865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.769865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.396507 (E_RNA) where: Base-Base interactions energy: -350.326 where: short stacking energy: -137.110 Base-Backbone interact. energy: 5.915 local terms energy: -126.196523 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -33.030 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -468.882540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.882540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.732367 (E_RNA) where: Base-Base interactions energy: -341.086 where: short stacking energy: -125.163 Base-Backbone interact. energy: -1.559 local terms energy: -130.086998 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -432.905301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.905301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.177640 (E_RNA) where: Base-Base interactions energy: -314.253 where: short stacking energy: -110.433 Base-Backbone interact. energy: -0.486 local terms energy: -124.439189 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -25.816 Dist. restrs. and SS energy: 6.272 (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: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -574.330981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.330981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.378009 (E_RNA) where: Base-Base interactions energy: -410.475 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.002 local terms energy: -163.901919 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -48.328 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: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -570.815598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.815598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.940759 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.164 local terms energy: -160.013375 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -49.346 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -566.955411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.955411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.234078 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.000 local terms energy: -159.679486 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -50.195 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -560.719146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783910 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.389 local terms energy: -151.341752 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -46.009 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: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -553.110041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.110041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.396599 (E_RNA) where: Base-Base interactions energy: -407.898 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.088 local terms energy: -145.770159 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -541.366768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.366768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.123662 (E_RNA) where: Base-Base interactions energy: -396.795 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.002 local terms energy: -145.867542 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -533.293611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.293611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.693499 (E_RNA) where: Base-Base interactions energy: -388.390 where: short stacking energy: -155.465 Base-Backbone interact. energy: -0.001 local terms energy: -145.302281 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -47.606 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: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -459.280849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.280849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.328777 (E_RNA) where: Base-Base interactions energy: -338.050 where: short stacking energy: -123.066 Base-Backbone interact. energy: 0.192 local terms energy: -122.470355 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -33.614 Dist. restrs. and SS energy: 1.048 (S_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: 298 Temperature: 1.300000 Total energy: -476.899583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.899583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.808492 (E_RNA) where: Base-Base interactions energy: -357.817 where: short stacking energy: -130.181 Base-Backbone interact. energy: 1.762 local terms energy: -122.572222 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -421.363646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.363646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.075243 (E_RNA) where: Base-Base interactions energy: -308.594 where: short stacking energy: -115.978 Base-Backbone interact. energy: 0.542 local terms energy: -120.023440 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -587.131389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.131389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.366759 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -167.663 Base-Backbone interact. energy: 0.096 local terms energy: -169.161251 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -49.107 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: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -573.134959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.134959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.298423 (E_RNA) where: Base-Base interactions energy: -407.401 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.072 local terms energy: -165.845908 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -569.643170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.643170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.878713 (E_RNA) where: Base-Base interactions energy: -399.228 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.006 local terms energy: -170.644852 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -47.182 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: 299 Temperature: 1.050000 Total energy: -537.909863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.909863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.020872 (E_RNA) where: Base-Base interactions energy: -387.813 where: short stacking energy: -149.864 Base-Backbone interact. energy: -0.074 local terms energy: -150.202390 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -548.465302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.465302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.750232 (E_RNA) where: Base-Base interactions energy: -403.364 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.003 local terms energy: -145.383095 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.807 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: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -552.651466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.651466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.003832 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.009 local terms energy: -154.661690 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -530.010277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.010277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.079888 (E_RNA) where: Base-Base interactions energy: -387.992 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.053 local terms energy: -142.035114 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -44.615 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: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -480.341792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.341792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.827317 (E_RNA) where: Base-Base interactions energy: -350.215 where: short stacking energy: -138.492 Base-Backbone interact. energy: 1.532 local terms energy: -133.144590 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 1.486 (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: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -441.202256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.202256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.142705 (E_RNA) where: Base-Base interactions energy: -330.065 where: short stacking energy: -123.663 Base-Backbone interact. energy: 4.345 local terms energy: -119.870146 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 3.940 (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: 8 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -432.512181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.512181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.665651 (E_RNA) where: Base-Base interactions energy: -325.842 where: short stacking energy: -118.595 Base-Backbone interact. energy: -0.457 local terms energy: -107.366500 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -580.563675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.563675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.237853 (E_RNA) where: Base-Base interactions energy: -418.859 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.004 local terms energy: -162.374349 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -51.125 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: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -575.236690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.236690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.278310 (E_RNA) where: Base-Base interactions energy: -407.512 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.004 local terms energy: -167.762943 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -48.949 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: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -570.579338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.807426 (E_RNA) where: Base-Base interactions energy: -411.379 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.160 local terms energy: -159.782063 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -543.591677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.591677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.081432 (E_RNA) where: Base-Base interactions energy: -402.868 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.074 local terms energy: -141.531389 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -555.389693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.389693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.452572 (E_RNA) where: Base-Base interactions energy: -403.736 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.001 local terms energy: -152.998442 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -538.339196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.339196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.664570 (E_RNA) where: Base-Base interactions energy: -384.209 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.333 local terms energy: -154.122806 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -44.788 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: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -520.981275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.981275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.191419 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.142 local terms energy: -127.046480 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -45.080 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -500.112640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.112640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.900959 (E_RNA) where: Base-Base interactions energy: -368.863 where: short stacking energy: -135.476 Base-Backbone interact. energy: 0.820 local terms energy: -132.858360 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -37.652 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: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -436.706586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.706586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.991074 (E_RNA) where: Base-Base interactions energy: -330.790 where: short stacking energy: -122.879 Base-Backbone interact. energy: -0.190 local terms energy: -108.011330 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 2.284 (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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -440.012394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.012394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.899807 (E_RNA) where: Base-Base interactions energy: -330.335 where: short stacking energy: -128.320 Base-Backbone interact. energy: -0.160 local terms energy: -111.405377 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -576.395229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.395229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.739224 (E_RNA) where: Base-Base interactions energy: -423.648 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.003 local terms energy: -153.087859 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -46.277 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: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -570.197732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.197732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.316224 (E_RNA) where: Base-Base interactions energy: -404.483 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.001 local terms energy: -165.832505 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.383 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -568.000848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.000848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.425235 (E_RNA) where: Base-Base interactions energy: -412.949 where: short stacking energy: -164.480 Base-Backbone interact. energy: -0.001 local terms energy: -155.475882 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -28.040 tors. eta vs tors. theta energy: -49.837 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: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -557.202721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.202721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.548625 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -151.199 Base-Backbone interact. energy: -0.018 local terms energy: -161.099534 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -44.664 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -547.420018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.420018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.700336 (E_RNA) where: Base-Base interactions energy: -404.750 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.042 local terms energy: -144.998121 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -547.129813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.129813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.316916 (E_RNA) where: Base-Base interactions energy: -394.909 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.124 local terms energy: -152.283603 where: bonds (distance) C4'-P energy: -25.011 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -47.189 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: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -507.421672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.421672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.086869 (E_RNA) where: Base-Base interactions energy: -374.795 where: short stacking energy: -142.786 Base-Backbone interact. energy: -0.113 local terms energy: -135.606964 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -489.496380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.496380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.548245 (E_RNA) where: Base-Base interactions energy: -375.021 where: short stacking energy: -140.407 Base-Backbone interact. energy: 1.017 local terms energy: -116.544046 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 1.052 (S_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: 301 Temperature: 1.300000 Total energy: -453.618853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.618853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.252720 (E_RNA) where: Base-Base interactions energy: -344.304 where: short stacking energy: -130.259 Base-Backbone interact. energy: 6.128 local terms energy: -116.076502 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -32.786 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: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -454.051236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.051236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.112168 (E_RNA) where: Base-Base interactions energy: -328.223 where: short stacking energy: -127.541 Base-Backbone interact. energy: -0.335 local terms energy: -127.632476 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -34.669 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -580.216513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.216513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.504415 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -170.994 Base-Backbone interact. energy: -0.007 local terms energy: -157.323133 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -51.363 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -570.688259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945165 (E_RNA) where: Base-Base interactions energy: -410.656 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.290 local terms energy: -159.998319 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -46.165 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: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -567.661566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.795212 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.588 local terms energy: -160.493565 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -50.824 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: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -554.630531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.630531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.320814 (E_RNA) where: Base-Base interactions energy: -396.820 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.000 local terms energy: -158.500388 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -551.882182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.882182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.169063 (E_RNA) where: Base-Base interactions energy: -404.898 where: short stacking energy: -157.833 Base-Backbone interact. energy: -0.011 local terms energy: -147.260195 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -44.208 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: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -550.136489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.136489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.604287 (E_RNA) where: Base-Base interactions energy: -401.796 where: short stacking energy: -157.297 Base-Backbone interact. energy: -0.407 local terms energy: -148.401064 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -48.480 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: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -503.462435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.462435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.133173 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -147.151 Base-Backbone interact. energy: -0.086 local terms energy: -135.762066 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: 1.671 (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: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -474.699565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.699565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.571230 (E_RNA) where: Base-Base interactions energy: -343.737 where: short stacking energy: -128.286 Base-Backbone interact. energy: -0.285 local terms energy: -131.737070 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -31.126 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -451.278158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.278158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.534146 (E_RNA) where: Base-Base interactions energy: -327.643 where: short stacking energy: -128.035 Base-Backbone interact. energy: -0.102 local terms energy: -127.081708 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -33.888 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.292 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -454.296770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.296770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.264890 (E_RNA) where: Base-Base interactions energy: -326.830 where: short stacking energy: -124.507 Base-Backbone interact. energy: -0.490 local terms energy: -131.945151 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 4.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -582.180811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.180811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.308955 (E_RNA) where: Base-Base interactions energy: -417.911 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.016 local terms energy: -164.381846 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -47.939 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: 303 Temperature: 0.950000 Total energy: -567.093970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.093970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.668855 (E_RNA) where: Base-Base interactions energy: -404.702 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.001 local terms energy: -162.965414 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.268 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -565.179441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.179441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.377050 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.001 local terms energy: -158.184166 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -546.963676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.963676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.133530 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -158.448 Base-Backbone interact. energy: -0.295 local terms energy: -140.868415 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -46.925 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: 303 Temperature: 1.100000 Total energy: -547.638540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.638540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.903074 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.728 local terms energy: -146.576157 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -541.232398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.232398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.544139 (E_RNA) where: Base-Base interactions energy: -386.411 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.282 local terms energy: -154.851328 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -45.574 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -508.807978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.807978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.081466 (E_RNA) where: Base-Base interactions energy: -375.198 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.014 local terms energy: -133.869518 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -42.790 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: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -457.733644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.733644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.283746 (E_RNA) where: Base-Base interactions energy: -336.193 where: short stacking energy: -120.114 Base-Backbone interact. energy: -0.277 local terms energy: -123.907883 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -475.648497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.648497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.101924 (E_RNA) where: Base-Base interactions energy: -350.943 where: short stacking energy: -129.663 Base-Backbone interact. energy: 2.203 local terms energy: -128.361958 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -444.181893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.181893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.325627 (E_RNA) where: Base-Base interactions energy: -325.048 where: short stacking energy: -124.250 Base-Backbone interact. energy: 1.328 local terms energy: -122.606433 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 2.144 (S_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: 304 Temperature: 0.900000 Total energy: -588.962173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.962173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.043828 (E_RNA) where: Base-Base interactions energy: -420.998 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.848 local terms energy: -167.197697 where: bonds (distance) C4'-P energy: -31.241 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -50.780 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: 304 Temperature: 0.950000 Total energy: -563.514349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.514349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.680648 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.031 local terms energy: -170.676425 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -28.129 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -548.964351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.964351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.311913 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -151.531 Base-Backbone interact. energy: -0.051 local terms energy: -155.196093 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -42.074 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -562.014956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.014956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.072179 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.031 local terms energy: -150.508097 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.976 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: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -536.608575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.608575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.830215 (E_RNA) where: Base-Base interactions energy: -388.250 where: short stacking energy: -153.622 Base-Backbone interact. energy: -0.344 local terms energy: -149.329418 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -546.331574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.331574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.630799 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.021 local terms energy: -146.107865 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -46.741 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: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -530.265555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.265555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.610777 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.021 local terms energy: -143.739510 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -466.374554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.374554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.326851 (E_RNA) where: Base-Base interactions energy: -347.303 where: short stacking energy: -125.895 Base-Backbone interact. energy: 2.507 local terms energy: -122.531063 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -32.614 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: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -454.631851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.631851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.029241 (E_RNA) where: Base-Base interactions energy: -333.764 where: short stacking energy: -118.417 Base-Backbone interact. energy: -0.689 local terms energy: -121.576378 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -448.921727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.921727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.958948 (E_RNA) where: Base-Base interactions energy: -340.605 where: short stacking energy: -122.713 Base-Backbone interact. energy: -0.121 local terms energy: -111.954870 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -588.967944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.967944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.122867 (E_RNA) where: Base-Base interactions energy: -424.892 where: short stacking energy: -167.903 Base-Backbone interact. energy: -0.003 local terms energy: -164.227786 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.527 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: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -566.021973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.021973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.418483 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -159.927 Base-Backbone interact. energy: -0.212 local terms energy: -159.371588 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.769 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: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -569.024008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.024008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.170520 (E_RNA) where: Base-Base interactions energy: -413.179 where: short stacking energy: -165.447 Base-Backbone interact. energy: -0.214 local terms energy: -155.777558 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -48.988 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: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -550.978501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.978501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.407579 (E_RNA) where: Base-Base interactions energy: -403.067 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.001 local terms energy: -148.340155 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -47.215 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: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -550.047323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.047323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.249381 (E_RNA) where: Base-Base interactions energy: -405.978 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.005 local terms energy: -144.266243 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -47.069 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -538.562030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.562030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.803248 (E_RNA) where: Base-Base interactions energy: -388.731 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.002 local terms energy: -150.070512 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.604 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: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -525.207319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.207319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.675894 (E_RNA) where: Base-Base interactions energy: -386.774 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.049 local terms energy: -138.852124 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -42.697 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: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -471.025462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.025462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.600322 (E_RNA) where: Base-Base interactions energy: -349.189 where: short stacking energy: -130.401 Base-Backbone interact. energy: 4.833 local terms energy: -127.244480 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -34.983 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: 4 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -478.048332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.048332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.324356 (E_RNA) where: Base-Base interactions energy: -340.278 where: short stacking energy: -129.491 Base-Backbone interact. energy: 0.410 local terms energy: -139.456511 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 1.276 (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: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -440.700454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.700454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.157547 (E_RNA) where: Base-Base interactions energy: -329.142 where: short stacking energy: -119.789 Base-Backbone interact. energy: 4.674 local terms energy: -122.782782 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -584.554344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.554344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.628551 (E_RNA) where: Base-Base interactions energy: -425.080 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.001 local terms energy: -159.547590 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -47.056 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: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -563.609710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.609710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.934849 (E_RNA) where: Base-Base interactions energy: -404.017 where: short stacking energy: -160.607 Base-Backbone interact. energy: -0.003 local terms energy: -159.915029 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -47.123 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -562.998705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.998705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.324622 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.002 local terms energy: -152.504972 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -50.014 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -554.908305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.908305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.004837 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.378 local terms energy: -153.661829 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.877 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: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -552.138936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.138936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.376265 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -154.120 Base-Backbone interact. energy: 0.193 local terms energy: -147.150819 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -45.702 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: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -536.618952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.618952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.685776 (E_RNA) where: Base-Base interactions energy: -388.794 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.006 local terms energy: -147.886469 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -43.654 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: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -521.165748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.165748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.335509 (E_RNA) where: Base-Base interactions energy: -387.053 where: short stacking energy: -148.572 Base-Backbone interact. energy: -0.738 local terms energy: -133.545172 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -44.552 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: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -474.316387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.316387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.822049 (E_RNA) where: Base-Base interactions energy: -354.898 where: short stacking energy: -132.916 Base-Backbone interact. energy: -0.561 local terms energy: -123.362936 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 4.506 (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: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -460.282464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.282464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.793078 (E_RNA) where: Base-Base interactions energy: -341.444 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.441 local terms energy: -119.908816 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 1.511 (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: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -455.696186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.696186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.044598 (E_RNA) where: Base-Base interactions energy: -340.379 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.486 local terms energy: -115.180114 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -32.255 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: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -576.477369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.477369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830789 (E_RNA) where: Base-Base interactions energy: -417.299 where: short stacking energy: -166.033 Base-Backbone interact. energy: -0.399 local terms energy: -159.132688 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.797 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: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -568.307558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.307558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462656 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.003 local terms energy: -156.296156 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -46.434 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: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -568.011285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.165385 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.002 local terms energy: -157.095172 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -47.029 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: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -556.675207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.675207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.158839 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.005 local terms energy: -146.273903 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -543.053431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.053431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.347861 (E_RNA) where: Base-Base interactions energy: -398.749 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.112 local terms energy: -146.355658 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: 0.294 (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: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -546.641008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.641008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.757264 (E_RNA) where: Base-Base interactions energy: -406.248 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.000 local terms energy: -140.562216 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -523.262344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.262344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.838097 (E_RNA) where: Base-Base interactions energy: -384.674 where: short stacking energy: -149.656 Base-Backbone interact. energy: -0.017 local terms energy: -140.742416 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -46.511 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -479.571478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.571478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.046713 (E_RNA) where: Base-Base interactions energy: -351.588 where: short stacking energy: -136.606 Base-Backbone interact. energy: -0.014 local terms energy: -129.571475 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -466.823814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.823814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.301526 (E_RNA) where: Base-Base interactions energy: -358.766 where: short stacking energy: -138.666 Base-Backbone interact. energy: 0.947 local terms energy: -109.481845 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -35.952 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: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -452.530898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.530898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.867804 (E_RNA) where: Base-Base interactions energy: -333.808 where: short stacking energy: -126.740 Base-Backbone interact. energy: 4.589 local terms energy: -124.649565 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -575.765964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.883196 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.239 local terms energy: -168.258596 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.268 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: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -572.152695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.152695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.286159 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -155.593 Base-Backbone interact. energy: -0.279 local terms energy: -158.998848 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -46.776 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -567.582877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.967680 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.003 local terms energy: -160.093474 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -46.736 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -552.271182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.271182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677588 (E_RNA) where: Base-Base interactions energy: -406.469 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.010 local terms energy: -146.363227 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -557.557780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.557780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862029 (E_RNA) where: Base-Base interactions energy: -407.854 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.127 local terms energy: -149.880368 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -47.012 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: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -546.715715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.715715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.169363 (E_RNA) where: Base-Base interactions energy: -394.689 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.044 local terms energy: -155.333894 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.898 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -547.886729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.886729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.009748 (E_RNA) where: Base-Base interactions energy: -400.468 where: short stacking energy: -151.018 Base-Backbone interact. energy: -0.300 local terms energy: -147.354800 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -463.705188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.705188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.242996 (E_RNA) where: Base-Base interactions energy: -354.211 where: short stacking energy: -129.433 Base-Backbone interact. energy: 1.177 local terms energy: -112.208961 where: bonds (distance) C4'-P energy: -6.996 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 1.538 (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: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -477.298971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.298971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.815311 (E_RNA) where: Base-Base interactions energy: -349.621 where: short stacking energy: -126.430 Base-Backbone interact. energy: 1.033 local terms energy: -129.227443 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -33.393 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: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -433.089681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.089681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.509885 (E_RNA) where: Base-Base interactions energy: -310.677 where: short stacking energy: -113.317 Base-Backbone interact. energy: 4.091 local terms energy: -127.923928 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -576.696811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.696811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.047137 (E_RNA) where: Base-Base interactions energy: -411.571 where: short stacking energy: -165.071 Base-Backbone interact. energy: -0.001 local terms energy: -165.475178 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.286 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: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -572.768409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.768409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.966442 (E_RNA) where: Base-Base interactions energy: -415.247 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.946 local terms energy: -156.772939 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -46.751 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: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -566.448736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.448736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.143026 (E_RNA) where: Base-Base interactions energy: -413.937 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.397 local terms energy: -152.809184 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -48.612 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: 4, replica: 5 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -557.392786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.392786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.787883 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -162.433 Base-Backbone interact. energy: -0.490 local terms energy: -148.503157 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -49.135 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: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -551.706147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.706147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.093783 (E_RNA) where: Base-Base interactions energy: -392.898 where: short stacking energy: -159.327 Base-Backbone interact. energy: -0.046 local terms energy: -159.149429 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -26.841 tors. eta vs tors. theta energy: -48.402 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -547.063339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.063339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.297503 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.001 local terms energy: -155.918123 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -538.189335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.189335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.437419 (E_RNA) where: Base-Base interactions energy: -391.351 where: short stacking energy: -151.687 Base-Backbone interact. energy: 0.305 local terms energy: -150.289891 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.898 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -468.558812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.558812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.562136 (E_RNA) where: Base-Base interactions energy: -346.874 where: short stacking energy: -128.948 Base-Backbone interact. energy: 0.207 local terms energy: -125.180846 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -481.095196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.095196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.895491 (E_RNA) where: Base-Base interactions energy: -353.325 where: short stacking energy: -127.674 Base-Backbone interact. energy: 0.068 local terms energy: -130.638081 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -456.052685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.052685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.554690 (E_RNA) where: Base-Base interactions energy: -339.813 where: short stacking energy: -124.832 Base-Backbone interact. energy: 2.115 local terms energy: -123.915427 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -583.102021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.102021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.145958 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -168.675 Base-Backbone interact. energy: -0.233 local terms energy: -160.841635 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.200 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: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -574.314047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.314047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.596127 (E_RNA) where: Base-Base interactions energy: -410.104 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.776 local terms energy: -163.715863 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -46.533 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: 310 Temperature: 1.000000 Total energy: -564.037864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.037864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.057385 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.042 local terms energy: -157.742825 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.020 (S_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: 310 Temperature: 1.050000 Total energy: -552.673902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.673902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.207445 (E_RNA) where: Base-Base interactions energy: -392.866 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.662 local terms energy: -159.679210 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -46.790 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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -536.250943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.250943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.598251 (E_RNA) where: Base-Base interactions energy: -389.032 where: short stacking energy: -152.337 Base-Backbone interact. energy: -0.015 local terms energy: -147.551184 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -44.076 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: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -533.020772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.020772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.205822 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -153.126 Base-Backbone interact. energy: -0.677 local terms energy: -138.042580 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -44.628 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -526.619098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.619098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.719511 (E_RNA) where: Base-Base interactions energy: -385.662 where: short stacking energy: -147.123 Base-Backbone interact. energy: -0.350 local terms energy: -142.467228 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -473.176090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.176090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.709606 (E_RNA) where: Base-Base interactions energy: -346.362 where: short stacking energy: -133.549 Base-Backbone interact. energy: -0.146 local terms energy: -127.201268 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -30.348 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: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -469.810650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.810650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.744259 (E_RNA) where: Base-Base interactions energy: -341.853 where: short stacking energy: -127.009 Base-Backbone interact. energy: 6.055 local terms energy: -134.946280 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -36.645 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -454.019446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.019446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.738392 (E_RNA) where: Base-Base interactions energy: -331.865 where: short stacking energy: -122.891 Base-Backbone interact. energy: -1.182 local terms energy: -121.691722 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -575.751584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.823975 (E_RNA) where: Base-Base interactions energy: -417.633 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.015 local terms energy: -158.176392 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -46.872 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: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -570.782007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.975706 (E_RNA) where: Base-Base interactions energy: -414.264 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.001 local terms energy: -156.711326 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -48.257 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: 5 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -564.645480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.645480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.792838 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.157 local terms energy: -155.541623 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -50.242 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -551.976365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.976365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.425224 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.003 local terms energy: -157.111811 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.266 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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -554.845044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.845044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.054996 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.632 local terms energy: -151.842907 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -541.317944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.317944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597774 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.158 local terms energy: -147.447012 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -47.887 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: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -535.843413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.843413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.159137 (E_RNA) where: Base-Base interactions energy: -392.111 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.018 local terms energy: -144.141058 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -482.726526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.726526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.234043 (E_RNA) where: Base-Base interactions energy: -353.767 where: short stacking energy: -129.999 Base-Backbone interact. energy: -0.463 local terms energy: -129.004223 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -32.019 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: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -464.381816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.381816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.043491 (E_RNA) where: Base-Base interactions energy: -348.691 where: short stacking energy: -127.345 Base-Backbone interact. energy: -0.552 local terms energy: -116.801301 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -457.278951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.278951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.485850 (E_RNA) where: Base-Base interactions energy: -337.039 where: short stacking energy: -126.887 Base-Backbone interact. energy: 3.605 local terms energy: -130.568291 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.516 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -581.071604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.071604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.400011 (E_RNA) where: Base-Base interactions energy: -414.899 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.217 local terms energy: -166.283576 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -52.761 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: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -577.514758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.514758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.852794 (E_RNA) where: Base-Base interactions energy: -415.543 where: short stacking energy: -167.599 Base-Backbone interact. energy: -0.043 local terms energy: -162.266629 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -50.288 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -577.834058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.958689 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.041 local terms energy: -168.586323 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -51.410 Dist. restrs. and SS energy: 0.125 (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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -559.778017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.778017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.331029 (E_RNA) where: Base-Base interactions energy: -407.867 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.126 local terms energy: -152.337806 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -48.540 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: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -549.684184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.684184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.222857 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -163.955 Base-Backbone interact. energy: -0.001 local terms energy: -145.108410 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.324 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: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -541.379289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.379289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.841900 (E_RNA) where: Base-Base interactions energy: -399.982 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.160 local terms energy: -146.686065 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.985 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -544.588742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.588742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.782333 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.603 local terms energy: -158.731113 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.684 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: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -459.524297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.524297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.096709 (E_RNA) where: Base-Base interactions energy: -344.879 where: short stacking energy: -129.206 Base-Backbone interact. energy: -0.297 local terms energy: -116.920369 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 2.572 (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: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -462.464546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.464546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.024701 (E_RNA) where: Base-Base interactions energy: -344.723 where: short stacking energy: -129.296 Base-Backbone interact. energy: -0.555 local terms energy: -118.746544 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -452.324564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.324564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.419438 (E_RNA) where: Base-Base interactions energy: -337.193 where: short stacking energy: -123.403 Base-Backbone interact. energy: -0.045 local terms energy: -118.181802 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 3.095 (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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -580.312630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.312630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369245 (E_RNA) where: Base-Base interactions energy: -408.663 where: short stacking energy: -162.331 Base-Backbone interact. energy: -0.015 local terms energy: -171.690818 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -51.304 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -575.830648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.830648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.487090 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -164.809 Base-Backbone interact. energy: -0.012 local terms energy: -163.306497 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.034 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -567.821906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.821906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.917933 (E_RNA) where: Base-Base interactions energy: -411.355 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.295 local terms energy: -156.775614 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -539.326851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.326851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.506584 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -149.987 Base-Backbone interact. energy: -0.001 local terms energy: -150.861627 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -47.706 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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -551.787672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.787672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.130871 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -157.752 Base-Backbone interact. energy: -1.322 local terms energy: -147.235060 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -44.877 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -536.481608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.481608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.793456 (E_RNA) where: Base-Base interactions energy: -396.198 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.646 local terms energy: -141.237973 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -45.094 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -522.550557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.550557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.921926 (E_RNA) where: Base-Base interactions energy: -378.321 where: short stacking energy: -144.497 Base-Backbone interact. energy: -0.001 local terms energy: -144.600246 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -46.669 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: 313 Temperature: 1.250000 Total energy: -445.486448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.486448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.813970 (E_RNA) where: Base-Base interactions energy: -330.939 where: short stacking energy: -121.996 Base-Backbone interact. energy: 0.043 local terms energy: -116.918334 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -34.011 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -459.110862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.110862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.145784 (E_RNA) where: Base-Base interactions energy: -344.262 where: short stacking energy: -129.607 Base-Backbone interact. energy: -0.771 local terms energy: -119.112416 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -32.384 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: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -438.391900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.391900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.509475 (E_RNA) where: Base-Base interactions energy: -319.763 where: short stacking energy: -119.197 Base-Backbone interact. energy: -0.895 local terms energy: -120.937297 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -586.833349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.833349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.102793 (E_RNA) where: Base-Base interactions energy: -422.265 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.018 local terms energy: -165.587842 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -52.627 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -586.098165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.098165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.316374 (E_RNA) where: Base-Base interactions energy: -421.390 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.275 local terms energy: -164.651115 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -49.221 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: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -563.741251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.741251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.918573 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.525 local terms energy: -159.723359 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -47.680 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -547.094580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.094580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323513 (E_RNA) where: Base-Base interactions energy: -395.058 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.222 local terms energy: -152.044111 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -46.270 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: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -548.930242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.930242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.229252 (E_RNA) where: Base-Base interactions energy: -401.196 where: short stacking energy: -154.066 Base-Backbone interact. energy: -0.059 local terms energy: -147.974324 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -42.892 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: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -542.085085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.085085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.598693 (E_RNA) where: Base-Base interactions energy: -399.803 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.767 local terms energy: -142.028157 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -48.739 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: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -522.980003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.980003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.085356 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.002 local terms energy: -141.308729 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -46.768 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: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -477.438786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.438786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.437083 (E_RNA) where: Base-Base interactions energy: -345.338 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.302 local terms energy: -134.796602 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -33.365 Dist. restrs. and SS energy: 2.998 (S_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: 314 Temperature: 1.300000 Total energy: -474.696493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.696493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.728730 (E_RNA) where: Base-Base interactions energy: -347.618 where: short stacking energy: -128.448 Base-Backbone interact. energy: 2.932 local terms energy: -131.042802 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -30.944 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -454.232257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.232257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.839399 (E_RNA) where: Base-Base interactions energy: -325.372 where: short stacking energy: -122.523 Base-Backbone interact. energy: -0.426 local terms energy: -131.041965 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -580.638575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.754137 (E_RNA) where: Base-Base interactions energy: -421.356 where: short stacking energy: -165.945 Base-Backbone interact. energy: -0.391 local terms energy: -159.459833 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -575.422430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.422430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.726804 (E_RNA) where: Base-Base interactions energy: -416.328 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.734 local terms energy: -158.664089 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -48.850 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -575.119120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.260493 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.002 local terms energy: -155.147132 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -50.432 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -546.222970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.222970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.675366 (E_RNA) where: Base-Base interactions energy: -397.934 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.131 local terms energy: -149.738139 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -545.951104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.951104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462566 (E_RNA) where: Base-Base interactions energy: -408.028 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.041 local terms energy: -138.716676 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -526.824775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.824775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.661683 (E_RNA) where: Base-Base interactions energy: -386.387 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.000 local terms energy: -141.274487 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -46.127 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -525.514427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.514427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.867476 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -150.862 Base-Backbone interact. energy: -0.067 local terms energy: -141.959977 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -46.135 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -461.396540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.396540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.884302 (E_RNA) where: Base-Base interactions energy: -337.947 where: short stacking energy: -116.629 Base-Backbone interact. energy: -0.073 local terms energy: -124.864524 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -463.660422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.660422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.685882 (E_RNA) where: Base-Base interactions energy: -337.019 where: short stacking energy: -126.649 Base-Backbone interact. energy: 0.983 local terms energy: -129.650230 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 2.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -447.443895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.443895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.363455 (E_RNA) where: Base-Base interactions energy: -322.653 where: short stacking energy: -125.640 Base-Backbone interact. energy: 2.138 local terms energy: -128.848355 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -38.016 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: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -583.125680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.125680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.405074 (E_RNA) where: Base-Base interactions energy: -415.386 where: short stacking energy: -166.917 Base-Backbone interact. energy: -0.418 local terms energy: -167.694606 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -33.235 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -571.261861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.261861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.581689 (E_RNA) where: Base-Base interactions energy: -417.047 where: short stacking energy: -167.717 Base-Backbone interact. energy: -0.007 local terms energy: -154.527615 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -48.017 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: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -568.269466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.269466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.660906 (E_RNA) where: Base-Base interactions energy: -410.993 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.007 local terms energy: -157.661085 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -49.698 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -555.702623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.702623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890097 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.009 local terms energy: -149.807186 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -47.204 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: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -550.212237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.212237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.329791 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.141 local terms energy: -145.079898 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -46.087 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: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -539.460922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.460922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.553382 (E_RNA) where: Base-Base interactions energy: -393.213 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.399 local terms energy: -146.215335 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -527.166994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.166994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.592754 (E_RNA) where: Base-Base interactions energy: -384.127 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.122 local terms energy: -143.343226 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -45.576 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -462.559725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.559725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.635106 (E_RNA) where: Base-Base interactions energy: -329.264 where: short stacking energy: -127.979 Base-Backbone interact. energy: -0.660 local terms energy: -136.710961 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 4.075 (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: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -423.160790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.160790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.985579 (E_RNA) where: Base-Base interactions energy: -309.979 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.260 local terms energy: -115.765295 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -468.423026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.423026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.052818 (E_RNA) where: Base-Base interactions energy: -348.712 where: short stacking energy: -129.291 Base-Backbone interact. energy: 1.194 local terms energy: -121.534713 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -33.680 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: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -581.572645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.572645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.871277 (E_RNA) where: Base-Base interactions energy: -417.776 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.656 local terms energy: -163.718613 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -51.419 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -570.791451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.791451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212567 (E_RNA) where: Base-Base interactions energy: -410.609 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.017 local terms energy: -160.586992 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -49.544 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -558.924660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.924660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.500854 (E_RNA) where: Base-Base interactions energy: -398.299 where: short stacking energy: -166.130 Base-Backbone interact. energy: -0.414 local terms energy: -160.883418 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.576 (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: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -553.277486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.277486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.585708 (E_RNA) where: Base-Base interactions energy: -401.179 where: short stacking energy: -159.828 Base-Backbone interact. energy: 0.215 local terms energy: -152.622294 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -26.201 tors. eta vs tors. theta energy: -46.363 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: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -545.912763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.912763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.084044 (E_RNA) where: Base-Base interactions energy: -397.849 where: short stacking energy: -151.664 Base-Backbone interact. energy: -0.367 local terms energy: -147.868652 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -44.175 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: 317 Temperature: 1.150000 Total energy: -542.930803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103599 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.025 local terms energy: -148.223225 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -48.379 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: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -543.719175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.719175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.923780 (E_RNA) where: Base-Base interactions energy: -398.104 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.814 local terms energy: -146.274818 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -467.938219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.938219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.207379 (E_RNA) where: Base-Base interactions energy: -349.156 where: short stacking energy: -134.371 Base-Backbone interact. energy: 3.599 local terms energy: -124.014351 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -462.684319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.684319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.005509 (E_RNA) where: Base-Base interactions energy: -338.938 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.732 local terms energy: -123.720542 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -469.654793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.654793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.349596 (E_RNA) where: Base-Base interactions energy: -341.201 where: short stacking energy: -131.854 Base-Backbone interact. energy: 1.364 local terms energy: -130.512780 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -31.933 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: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -573.660950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.660950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.862438 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.003 local terms energy: -151.970086 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -47.251 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: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -577.618201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.618201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.710352 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.053 local terms energy: -162.094432 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -49.042 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: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -564.349528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.349528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.504322 (E_RNA) where: Base-Base interactions energy: -405.646 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.003 local terms energy: -158.855301 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -47.540 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: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -561.953616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.953616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.381549 (E_RNA) where: Base-Base interactions energy: -398.346 where: short stacking energy: -157.333 Base-Backbone interact. energy: -0.001 local terms energy: -164.035011 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -50.166 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: 5, replica: 9 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -542.589905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.589905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.707695 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -154.275 Base-Backbone interact. energy: -0.341 local terms energy: -147.511076 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -44.260 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: 318 Temperature: 1.150000 Total energy: -535.554658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.554658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.216039 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -151.826 Base-Backbone interact. energy: 0.843 local terms energy: -143.069994 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -45.264 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: 7, replica: 2 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -541.595553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.595553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.964400 (E_RNA) where: Base-Base interactions energy: -395.797 where: short stacking energy: -154.246 Base-Backbone interact. energy: -0.136 local terms energy: -146.631426 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -469.538562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.538562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.969382 (E_RNA) where: Base-Base interactions energy: -342.809 where: short stacking energy: -123.697 Base-Backbone interact. energy: -0.887 local terms energy: -129.203697 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -455.471518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.471518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.692999 (E_RNA) where: Base-Base interactions energy: -341.423 where: short stacking energy: -126.126 Base-Backbone interact. energy: -0.090 local terms energy: -115.179540 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -30.080 Dist. restrs. and SS energy: 1.221 (S_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: 318 Temperature: 1.350000 Total energy: -445.202364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.202364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.190904 (E_RNA) where: Base-Base interactions energy: -340.410 where: short stacking energy: -129.171 Base-Backbone interact. energy: 1.340 local terms energy: -110.120777 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -577.549352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.549352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.631103 (E_RNA) where: Base-Base interactions energy: -417.354 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.066 local terms energy: -160.211821 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -29.216 tors. eta vs tors. theta energy: -46.608 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: 319 Temperature: 0.950000 Total energy: -578.937609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.937609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.218003 (E_RNA) where: Base-Base interactions energy: -420.034 where: short stacking energy: -167.358 Base-Backbone interact. energy: -0.161 local terms energy: -159.022669 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -48.280 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: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -565.674439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.674439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.099411 (E_RNA) where: Base-Base interactions energy: -403.535 where: short stacking energy: -162.492 Base-Backbone interact. energy: 1.834 local terms energy: -164.704550 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.425 (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: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -566.647144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.055778 (E_RNA) where: Base-Base interactions energy: -401.922 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.289 local terms energy: -164.844424 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -44.294 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: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -548.413851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.413851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.146556 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.123 local terms energy: -148.431960 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -47.534 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -537.844494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.844494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.875484 (E_RNA) where: Base-Base interactions energy: -397.690 where: short stacking energy: -150.896 Base-Backbone interact. energy: -0.045 local terms energy: -140.556308 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -539.040282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.040282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.328585 (E_RNA) where: Base-Base interactions energy: -388.903 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.007 local terms energy: -150.417829 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -44.165 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: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -468.989967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.989967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.381722 (E_RNA) where: Base-Base interactions energy: -344.341 where: short stacking energy: -131.398 Base-Backbone interact. energy: -0.509 local terms energy: -126.531869 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -462.162632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.162632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.274102 (E_RNA) where: Base-Base interactions energy: -343.357 where: short stacking energy: -127.559 Base-Backbone interact. energy: 1.631 local terms energy: -121.970596 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -450.637252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.637252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.514454 (E_RNA) where: Base-Base interactions energy: -331.630 where: short stacking energy: -126.004 Base-Backbone interact. energy: -0.691 local terms energy: -121.193652 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 2.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -579.610751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.610751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.874255 (E_RNA) where: Base-Base interactions energy: -422.968 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.403 local terms energy: -156.503407 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -45.997 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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -569.708086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.708086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.249408 (E_RNA) where: Base-Base interactions energy: -407.426 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.300 local terms energy: -162.523931 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -48.615 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: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -556.527589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.527589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.073809 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -152.839 Base-Backbone interact. energy: -0.133 local terms energy: -159.633492 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -44.775 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -559.912276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.912276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.707204 (E_RNA) where: Base-Base interactions energy: -406.694 where: short stacking energy: -164.787 Base-Backbone interact. energy: 0.065 local terms energy: -154.078258 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -48.108 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: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -534.697121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.697121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.781739 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -145.806 Base-Backbone interact. energy: -0.278 local terms energy: -146.638799 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -41.878 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: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -535.154309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.154309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.760358 (E_RNA) where: Base-Base interactions energy: -391.727 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.008 local terms energy: -144.024878 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.396 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: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -528.444120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.444120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.630146 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -145.408 Base-Backbone interact. energy: -0.581 local terms energy: -147.161000 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -45.853 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: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -465.131993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.131993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.028084 (E_RNA) where: Base-Base interactions energy: -347.908 where: short stacking energy: -129.796 Base-Backbone interact. energy: 0.402 local terms energy: -119.567934 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -451.582578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.406071 (E_RNA) where: Base-Base interactions energy: -335.292 where: short stacking energy: -117.093 Base-Backbone interact. energy: -0.782 local terms energy: -120.331953 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 4.823 (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: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -421.979912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.979912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.899346 (E_RNA) where: Base-Base interactions energy: -306.785 where: short stacking energy: -116.444 Base-Backbone interact. energy: 0.111 local terms energy: -117.225111 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 1.919 (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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -582.579870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.579870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.674453 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -163.869 Base-Backbone interact. energy: -0.330 local terms energy: -164.715199 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -578.838428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.838428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.436341 (E_RNA) where: Base-Base interactions energy: -411.352 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.014 local terms energy: -168.070678 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.510 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: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -570.150432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.150432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.267569 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.581 local terms energy: -149.514083 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -45.725 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: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -552.875992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.875992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.135515 (E_RNA) where: Base-Base interactions energy: -398.977 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.250 local terms energy: -153.960868 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -548.071800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.071800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.216190 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -156.636 Base-Backbone interact. energy: 0.437 local terms energy: -153.000150 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -46.372 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -524.104538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.104538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.210943 (E_RNA) where: Base-Base interactions energy: -388.240 where: short stacking energy: -143.430 Base-Backbone interact. energy: 1.958 local terms energy: -137.928762 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -41.816 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -524.095227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.095227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.886666 (E_RNA) where: Base-Base interactions energy: -376.847 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.002 local terms energy: -148.037684 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -42.821 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -464.873509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.873509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.408281 (E_RNA) where: Base-Base interactions energy: -343.860 where: short stacking energy: -125.619 Base-Backbone interact. energy: -0.617 local terms energy: -121.931798 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -30.841 Dist. restrs. and SS energy: 1.535 (S_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: 321 Temperature: 1.300000 Total energy: -443.765960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.765960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.224613 (E_RNA) where: Base-Base interactions energy: -324.462 where: short stacking energy: -112.344 Base-Backbone interact. energy: 4.815 local terms energy: -127.894688 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -33.537 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -435.698381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.698381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.062984 (E_RNA) where: Base-Base interactions energy: -319.188 where: short stacking energy: -121.034 Base-Backbone interact. energy: -0.935 local terms energy: -116.787596 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -577.663639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.663639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.741961 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -165.488 Base-Backbone interact. energy: -0.015 local terms energy: -149.887819 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.111 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: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -568.941614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.205447 (E_RNA) where: Base-Base interactions energy: -405.135 where: short stacking energy: -163.301 Base-Backbone interact. energy: -0.506 local terms energy: -164.519535 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -49.246 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -570.326175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.326175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671969 (E_RNA) where: Base-Base interactions energy: -417.797 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.004 local terms energy: -152.871206 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -47.838 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -557.042719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.042719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.468725 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.014 local terms energy: -150.243924 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -45.488 Dist. restrs. and SS energy: 0.426 (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: 322 Temperature: 1.100000 Total energy: -539.169151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.169151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.294011 (E_RNA) where: Base-Base interactions energy: -394.625 where: short stacking energy: -148.399 Base-Backbone interact. energy: -0.004 local terms energy: -144.665348 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -43.762 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: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -539.822219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.822219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.050944 (E_RNA) where: Base-Base interactions energy: -388.575 where: short stacking energy: -152.036 Base-Backbone interact. energy: -0.015 local terms energy: -151.460227 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -45.178 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -532.090235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.090235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.461671 (E_RNA) where: Base-Base interactions energy: -392.555 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.153 local terms energy: -139.754156 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -42.932 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: 322 Temperature: 1.250000 Total energy: -459.163281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.163281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.606603 (E_RNA) where: Base-Base interactions energy: -334.030 where: short stacking energy: -116.809 Base-Backbone interact. energy: -0.012 local terms energy: -125.840270 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -458.240700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.240700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.919376 (E_RNA) where: Base-Base interactions energy: -331.381 where: short stacking energy: -114.469 Base-Backbone interact. energy: 1.643 local terms energy: -129.629017 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -32.430 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -453.556587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.556587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.534762 (E_RNA) where: Base-Base interactions energy: -337.396 where: short stacking energy: -118.445 Base-Backbone interact. energy: 2.427 local terms energy: -119.565608 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -30.592 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: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -579.113298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.251008 (E_RNA) where: Base-Base interactions energy: -410.859 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.132 local terms energy: -168.260405 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -47.722 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: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -575.965583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.965583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631437 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.364 local terms energy: -163.828670 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -51.855 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: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -561.957335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.957335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.107091 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.083 local terms energy: -156.247644 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -44.678 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -551.032038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.032038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.196846 (E_RNA) where: Base-Base interactions energy: -403.437 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.002 local terms energy: -147.758237 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -45.245 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -544.771803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.771803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.135359 (E_RNA) where: Base-Base interactions energy: -396.775 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.002 local terms energy: -148.358879 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -45.854 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -551.377959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.482301 (E_RNA) where: Base-Base interactions energy: -400.863 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.122 local terms energy: -150.497182 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -48.159 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -535.565556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.812951 (E_RNA) where: Base-Base interactions energy: -387.807 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.052 local terms energy: -147.953752 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -46.848 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -473.553598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.553598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.355965 (E_RNA) where: Base-Base interactions energy: -351.530 where: short stacking energy: -132.966 Base-Backbone interact. energy: -1.198 local terms energy: -126.627576 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 5.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -455.420546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.420546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.509839 (E_RNA) where: Base-Base interactions energy: -340.210 where: short stacking energy: -127.239 Base-Backbone interact. energy: 1.494 local terms energy: -121.135062 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -451.147251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.147251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.783680 (E_RNA) where: Base-Base interactions energy: -337.840 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.194 local terms energy: -117.750242 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -30.455 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -584.904863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.904863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320184 (E_RNA) where: Base-Base interactions energy: -417.205 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.213 local terms energy: -168.326419 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -560.719397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.719397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.377906 (E_RNA) where: Base-Base interactions energy: -394.174 where: short stacking energy: -157.380 Base-Backbone interact. energy: -0.562 local terms energy: -166.641944 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -48.192 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -561.302686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.302686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.493399 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.144 local terms energy: -163.034028 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -46.437 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -561.262271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.262271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.566793 (E_RNA) where: Base-Base interactions energy: -410.668 where: short stacking energy: -160.927 Base-Backbone interact. energy: -0.467 local terms energy: -151.814568 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -548.117219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.117219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.292580 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -159.131 Base-Backbone interact. energy: -0.057 local terms energy: -146.701590 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -551.320540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.320540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.669192 (E_RNA) where: Base-Base interactions energy: -401.497 where: short stacking energy: -152.815 Base-Backbone interact. energy: -0.006 local terms energy: -150.166568 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -49.318 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: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -537.075670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.075670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.553726 (E_RNA) where: Base-Base interactions energy: -388.760 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.014 local terms energy: -148.780106 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.576 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -472.938734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.938734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.928763 (E_RNA) where: Base-Base interactions energy: -353.511 where: short stacking energy: -125.696 Base-Backbone interact. energy: 0.569 local terms energy: -121.986717 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -30.544 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -448.359749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.359749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.400878 (E_RNA) where: Base-Base interactions energy: -319.527 where: short stacking energy: -121.573 Base-Backbone interact. energy: -0.281 local terms energy: -129.592490 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -35.375 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: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -453.163234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.163234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.685022 (E_RNA) where: Base-Base interactions energy: -345.443 where: short stacking energy: -131.207 Base-Backbone interact. energy: 0.447 local terms energy: -108.688589 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -31.646 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -586.107489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.107489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.216416 (E_RNA) where: Base-Base interactions energy: -419.274 where: short stacking energy: -168.561 Base-Backbone interact. energy: -0.008 local terms energy: -166.933529 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -48.773 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: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -571.482288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.482288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.728389 (E_RNA) where: Base-Base interactions energy: -414.538 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.125 local terms energy: -157.065420 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -50.240 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: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -569.889968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.889968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.168040 (E_RNA) where: Base-Base interactions energy: -409.664 where: short stacking energy: -165.431 Base-Backbone interact. energy: -1.358 local terms energy: -159.145351 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.768 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -562.046069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.046069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.471391 (E_RNA) where: Base-Base interactions energy: -403.589 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.001 local terms energy: -158.881860 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -45.117 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: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -548.447109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.447109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.583282 (E_RNA) where: Base-Base interactions energy: -396.643 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.002 local terms energy: -151.937836 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -46.322 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: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -545.432137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.432137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.779809 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.001 local terms energy: -149.872870 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -50.232 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: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -540.730038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.730038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.912593 (E_RNA) where: Base-Base interactions energy: -393.900 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.001 local terms energy: -147.011959 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -45.248 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: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -475.252972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.252972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.793279 (E_RNA) where: Base-Base interactions energy: -354.045 where: short stacking energy: -130.682 Base-Backbone interact. energy: 0.399 local terms energy: -122.146857 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -38.709 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: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -457.250419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.250419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.784069 (E_RNA) where: Base-Base interactions energy: -337.200 where: short stacking energy: -128.749 Base-Backbone interact. energy: 0.396 local terms energy: -124.134251 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -32.143 Dist. restrs. and SS energy: 1.534 (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: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -430.153603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.153603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.778876 (E_RNA) where: Base-Base interactions energy: -306.591 where: short stacking energy: -114.592 Base-Backbone interact. energy: 0.691 local terms energy: -129.879164 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 5.625 (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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -589.267341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.267341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.529672 (E_RNA) where: Base-Base interactions energy: -416.679 where: short stacking energy: -168.478 Base-Backbone interact. energy: -0.001 local terms energy: -172.849730 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -50.345 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -580.587231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.587231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.606290 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.012 local terms energy: -167.474883 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.019 (S_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: 326 Temperature: 1.000000 Total energy: -566.118285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.118285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.494904 (E_RNA) where: Base-Base interactions energy: -412.920 where: short stacking energy: -165.237 Base-Backbone interact. energy: -0.022 local terms energy: -153.553434 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -50.155 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -550.705270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.897887 (E_RNA) where: Base-Base interactions energy: -390.238 where: short stacking energy: -146.295 Base-Backbone interact. energy: -0.078 local terms energy: -160.581982 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -48.389 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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -562.072054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.072054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.431003 (E_RNA) where: Base-Base interactions energy: -409.346 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.279 local terms energy: -152.805944 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -49.202 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: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -546.365524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.365524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.716768 (E_RNA) where: Base-Base interactions energy: -389.864 where: short stacking energy: -143.839 Base-Backbone interact. energy: -0.001 local terms energy: -156.852210 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -46.841 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -533.266748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.266748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.840164 (E_RNA) where: Base-Base interactions energy: -387.174 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.067 local terms energy: -146.763862 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -477.938019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.938019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.654973 (E_RNA) where: Base-Base interactions energy: -350.385 where: short stacking energy: -129.961 Base-Backbone interact. energy: 1.835 local terms energy: -132.104565 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -455.463449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.463449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.173402 (E_RNA) where: Base-Base interactions energy: -337.509 where: short stacking energy: -129.461 Base-Backbone interact. energy: 2.585 local terms energy: -121.249804 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -29.924 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -423.068763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.068763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.473639 (E_RNA) where: Base-Base interactions energy: -329.718 where: short stacking energy: -123.188 Base-Backbone interact. energy: 1.499 local terms energy: -101.254675 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 6.405 (S_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: 327 Temperature: 0.900000 Total energy: -580.026885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.026885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.112023 (E_RNA) where: Base-Base interactions energy: -416.506 where: short stacking energy: -162.538 Base-Backbone interact. energy: -0.487 local terms energy: -163.118630 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.680 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -568.968444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.968444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.181898 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.062 local terms energy: -158.699396 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.599 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: 327 Temperature: 1.000000 Total energy: -563.816804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.816804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182915 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.125 local terms energy: -152.668968 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -48.458 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -556.910052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.910052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.063677 (E_RNA) where: Base-Base interactions energy: -412.394 where: short stacking energy: -163.650 Base-Backbone interact. energy: -0.358 local terms energy: -144.311348 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -49.590 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -552.391580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.391580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.809299 (E_RNA) where: Base-Base interactions energy: -394.687 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.170 local terms energy: -157.952389 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -46.913 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: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -549.059757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.059757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036921 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -153.590 Base-Backbone interact. energy: -0.556 local terms energy: -155.934659 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -46.986 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: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -533.334713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.334713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.831627 (E_RNA) where: Base-Base interactions energy: -389.908 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.001 local terms energy: -143.932178 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.497 (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: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -494.489221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.489221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.105373 (E_RNA) where: Base-Base interactions energy: -355.091 where: short stacking energy: -133.047 Base-Backbone interact. energy: 0.616 local terms energy: -140.630299 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -40.118 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: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -462.566720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.566720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.244804 (E_RNA) where: Base-Base interactions energy: -344.599 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.142 local terms energy: -120.504495 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -417.660337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.660337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.545916 (E_RNA) where: Base-Base interactions energy: -302.592 where: short stacking energy: -118.843 Base-Backbone interact. energy: -0.655 local terms energy: -117.299727 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -581.263528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.263528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.395642 (E_RNA) where: Base-Base interactions energy: -418.148 where: short stacking energy: -169.856 Base-Backbone interact. energy: -0.778 local terms energy: -162.867718 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -51.935 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -570.437141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.437141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.578947 (E_RNA) where: Base-Base interactions energy: -412.119 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.001 local terms energy: -158.458482 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -49.258 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -565.813459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.813459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940282 (E_RNA) where: Base-Base interactions energy: -407.393 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.291 local terms energy: -158.256346 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -50.047 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: 328 Temperature: 1.050000 Total energy: -544.644796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.644796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.912606 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -156.533 Base-Backbone interact. energy: 0.009 local terms energy: -151.299919 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -44.700 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: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -550.278160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.665020 (E_RNA) where: Base-Base interactions energy: -399.677 where: short stacking energy: -153.825 Base-Backbone interact. energy: 0.033 local terms energy: -151.733097 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -538.557347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.557347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.934102 (E_RNA) where: Base-Base interactions energy: -397.850 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.007 local terms energy: -141.077853 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -46.233 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: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -495.169716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.169716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.027862 (E_RNA) where: Base-Base interactions energy: -354.121 where: short stacking energy: -134.699 Base-Backbone interact. energy: 0.734 local terms energy: -143.221170 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -36.649 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -522.551780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.551780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.645247 (E_RNA) where: Base-Base interactions energy: -384.943 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.031 local terms energy: -137.670478 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -45.021 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -434.214868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.214868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.777113 (E_RNA) where: Base-Base interactions energy: -321.563 where: short stacking energy: -123.304 Base-Backbone interact. energy: -0.581 local terms energy: -116.454604 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -455.221005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.221005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.587355 (E_RNA) where: Base-Base interactions energy: -348.714 where: short stacking energy: -122.198 Base-Backbone interact. energy: -0.516 local terms energy: -106.357110 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -27.487 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: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -587.389278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.389278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.702174 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.008 local terms energy: -171.904014 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -51.418 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -567.956579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.956579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.280052 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -158.586 Base-Backbone interact. energy: -0.000 local terms energy: -168.448688 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -51.132 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: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -557.856279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.092640 (E_RNA) where: Base-Base interactions energy: -403.836 where: short stacking energy: -160.849 Base-Backbone interact. energy: -0.002 local terms energy: -154.254667 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -49.535 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -555.250592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.250592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.488022 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -155.123 Base-Backbone interact. energy: -0.043 local terms energy: -154.623055 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -27.105 tors. eta vs tors. theta energy: -50.208 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: 329 Temperature: 1.100000 Total energy: -547.420994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.420994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.879613 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.010 local terms energy: -150.141926 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -49.355 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: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -544.230681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.230681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.632874 (E_RNA) where: Base-Base interactions energy: -392.412 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.008 local terms energy: -152.213414 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -46.350 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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -495.684636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.684636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.137726 (E_RNA) where: Base-Base interactions energy: -363.390 where: short stacking energy: -126.433 Base-Backbone interact. energy: 0.753 local terms energy: -134.184284 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -37.253 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -533.696645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.696645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.052642 (E_RNA) where: Base-Base interactions energy: -387.983 where: short stacking energy: -150.739 Base-Backbone interact. energy: -0.004 local terms energy: -146.066105 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -46.923 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: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -451.547537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.547537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.484229 (E_RNA) where: Base-Base interactions energy: -333.903 where: short stacking energy: -123.499 Base-Backbone interact. energy: -0.120 local terms energy: -120.461579 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -32.250 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -447.542208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.542208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.783000 (E_RNA) where: Base-Base interactions energy: -328.501 where: short stacking energy: -114.672 Base-Backbone interact. energy: -1.361 local terms energy: -120.920894 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 3.241 (S_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: 330 Temperature: 0.900000 Total energy: -590.692095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.692095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.990146 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.212 local terms energy: -170.380567 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -48.263 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: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -569.324581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.324581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.374907 (E_RNA) where: Base-Base interactions energy: -421.358 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.001 local terms energy: -148.016422 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -48.156 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: 330 Temperature: 1.000000 Total energy: -574.846630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.846630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.951934 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.003 local terms energy: -158.081267 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -49.061 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: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -553.080511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.080511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215897 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.018 local terms energy: -148.792661 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -48.717 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: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -557.494668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.494668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.614329 (E_RNA) where: Base-Base interactions energy: -402.131 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.003 local terms energy: -155.480419 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -46.564 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -544.833594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.833594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.906810 (E_RNA) where: Base-Base interactions energy: -388.502 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.013 local terms energy: -156.391533 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -44.031 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: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -541.549063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.549063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.455766 (E_RNA) where: Base-Base interactions energy: -393.171 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.011 local terms energy: -149.391964 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -19.803 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: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -469.680276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.680276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.113077 (E_RNA) where: Base-Base interactions energy: -360.013 where: short stacking energy: -134.933 Base-Backbone interact. energy: 3.436 local terms energy: -116.053106 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -9.756 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -441.268012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.268012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.924103 (E_RNA) where: Base-Base interactions energy: -317.252 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.295 local terms energy: -124.376515 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -31.969 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: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -439.776308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.776308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.727360 (E_RNA) where: Base-Base interactions energy: -322.608 where: short stacking energy: -118.281 Base-Backbone interact. energy: -0.162 local terms energy: -120.957514 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 3.951 (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: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -579.004693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.004693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142452 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.001 local terms energy: -164.988491 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -50.197 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: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -579.862795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.862795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.193473 (E_RNA) where: Base-Base interactions energy: -415.152 where: short stacking energy: -168.249 Base-Backbone interact. energy: -0.042 local terms energy: -165.041011 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -568.680663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.995153 (E_RNA) where: Base-Base interactions energy: -407.723 where: short stacking energy: -163.175 Base-Backbone interact. energy: -0.048 local terms energy: -161.615273 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.314 (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: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -554.129535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.129535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.550195 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.001 local terms energy: -158.952100 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.955 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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -546.301973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.301973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490825 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.011 local terms energy: -144.842486 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -43.741 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -555.454884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.454884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.573063 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -158.553 Base-Backbone interact. energy: -0.001 local terms energy: -150.607401 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -49.467 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -549.549411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.549411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.080919 (E_RNA) where: Base-Base interactions energy: -397.078 where: short stacking energy: -150.859 Base-Backbone interact. energy: -0.001 local terms energy: -153.002498 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -48.185 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: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -454.483375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.483375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.204696 (E_RNA) where: Base-Base interactions energy: -329.904 where: short stacking energy: -115.434 Base-Backbone interact. energy: -0.129 local terms energy: -128.171648 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 3.721 (S_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: 331 Temperature: 1.300000 Total energy: -472.814020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.814020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.442330 (E_RNA) where: Base-Base interactions energy: -345.707 where: short stacking energy: -123.165 Base-Backbone interact. energy: -1.243 local terms energy: -128.610459 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 1.628 (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: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -454.248402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.248402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.289529 (E_RNA) where: Base-Base interactions energy: -348.832 where: short stacking energy: -133.024 Base-Backbone interact. energy: 8.974 local terms energy: -115.924270 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -575.389393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.389393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.732946 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.315 local terms energy: -161.861582 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -575.576791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.576791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.766063 (E_RNA) where: Base-Base interactions energy: -419.383 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.000 local terms energy: -156.382468 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.129 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: 332 Temperature: 1.000000 Total energy: -563.084823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.084823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.388945 (E_RNA) where: Base-Base interactions energy: -412.721 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.201 local terms energy: -150.590868 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -564.600990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.600990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.699010 (E_RNA) where: Base-Base interactions energy: -413.010 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.001 local terms energy: -151.688232 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -49.090 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -539.655706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.655706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.906360 (E_RNA) where: Base-Base interactions energy: -387.410 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.257 local terms energy: -152.240159 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -47.330 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: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -545.795246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.795246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.947793 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -149.782 Base-Backbone interact. energy: -0.077 local terms energy: -150.550652 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -42.637 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: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -543.400445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.400445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.789750 (E_RNA) where: Base-Base interactions energy: -382.295 where: short stacking energy: -145.130 Base-Backbone interact. energy: -0.159 local terms energy: -161.335549 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -46.656 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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -456.341362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.341362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.580413 (E_RNA) where: Base-Base interactions energy: -337.167 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.001 local terms energy: -121.412994 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -30.568 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: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -459.305619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.305619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.866294 (E_RNA) where: Base-Base interactions energy: -345.061 where: short stacking energy: -133.705 Base-Backbone interact. energy: -0.769 local terms energy: -115.337957 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -432.512429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.512429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.041863 (E_RNA) where: Base-Base interactions energy: -321.878 where: short stacking energy: -121.439 Base-Backbone interact. energy: 1.357 local terms energy: -113.520951 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -572.424547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.424547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.461259 (E_RNA) where: Base-Base interactions energy: -419.945 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.878 local terms energy: -151.637915 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -48.081 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: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -570.541917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.541917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.484665 (E_RNA) where: Base-Base interactions energy: -408.609 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.166 local terms energy: -162.709536 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.943 (S_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: 333 Temperature: 1.000000 Total energy: -557.020078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.020078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.218961 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.003 local terms energy: -152.358557 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -46.851 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: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -561.167491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.167491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.509731 (E_RNA) where: Base-Base interactions energy: -404.643 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.015 local terms energy: -156.851472 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -46.279 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -554.636391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.636391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.820479 (E_RNA) where: Base-Base interactions energy: -394.089 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.000 local terms energy: -160.731365 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.243 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: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -543.615657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.615657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.694759 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.239 local terms energy: -150.725038 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -46.379 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -532.317593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.317593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.629290 (E_RNA) where: Base-Base interactions energy: -378.237 where: short stacking energy: -142.556 Base-Backbone interact. energy: -0.022 local terms energy: -154.370639 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -46.488 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -475.938523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.938523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.389913 (E_RNA) where: Base-Base interactions energy: -345.870 where: short stacking energy: -131.245 Base-Backbone interact. energy: 1.221 local terms energy: -132.740103 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -39.944 Dist. restrs. and SS energy: 1.451 (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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -443.009630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.009630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.459642 (E_RNA) where: Base-Base interactions energy: -326.494 where: short stacking energy: -121.091 Base-Backbone interact. energy: 0.041 local terms energy: -118.006171 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -452.121745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.121745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.528329 (E_RNA) where: Base-Base interactions energy: -330.626 where: short stacking energy: -121.785 Base-Backbone interact. energy: -0.539 local terms energy: -123.431538 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -587.475200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.475200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.741988 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.251 local terms energy: -163.055275 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -48.137 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: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -568.803727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.803727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.844511 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.175 local terms energy: -154.626083 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -561.477525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.477525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.024570 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -162.871 Base-Backbone interact. energy: 1.403 local terms energy: -156.534517 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -49.146 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -551.599813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.599813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.816552 (E_RNA) where: Base-Base interactions energy: -406.208 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.043 local terms energy: -145.566364 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -46.784 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: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -554.456620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.456620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597809 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -158.854 Base-Backbone interact. energy: 0.077 local terms energy: -146.710148 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -47.955 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -532.054933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.054933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.857839 (E_RNA) where: Base-Base interactions energy: -378.123 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.000 local terms energy: -154.734132 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -543.059725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.771460 (E_RNA) where: Base-Base interactions energy: -388.199 where: short stacking energy: -150.189 Base-Backbone interact. energy: 2.718 local terms energy: -158.290446 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -47.262 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: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -457.669020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.669020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.504883 (E_RNA) where: Base-Base interactions energy: -349.243 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.070 local terms energy: -109.191396 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -33.154 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: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -462.055013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.055013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.550690 (E_RNA) where: Base-Base interactions energy: -345.859 where: short stacking energy: -132.328 Base-Backbone interact. energy: 0.038 local terms energy: -117.730497 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -34.759 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: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -447.791715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.791715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.784045 (E_RNA) where: Base-Base interactions energy: -328.845 where: short stacking energy: -123.656 Base-Backbone interact. energy: 0.247 local terms energy: -122.251826 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -29.899 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -577.293427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.293427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.558967 (E_RNA) where: Base-Base interactions energy: -417.484 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.066 local terms energy: -160.009557 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -47.805 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: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -557.930989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.930989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.105586 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -160.636 Base-Backbone interact. energy: -0.041 local terms energy: -149.556604 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -50.304 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: 335 Temperature: 1.000000 Total energy: -567.417306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.417306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.626574 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.000 local terms energy: -157.513472 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -49.334 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: 335 Temperature: 1.050000 Total energy: -556.572332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.572332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.021362 (E_RNA) where: Base-Base interactions energy: -399.819 where: short stacking energy: -153.050 Base-Backbone interact. energy: -0.006 local terms energy: -157.196136 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -49.314 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: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -546.576211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.576211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.698754 (E_RNA) where: Base-Base interactions energy: -389.692 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.819 local terms energy: -156.187463 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.226 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: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -553.792073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.792073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.487654 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -159.836 Base-Backbone interact. energy: 3.474 local terms energy: -162.491385 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -51.365 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -530.078061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.078061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.207595 (E_RNA) where: Base-Base interactions energy: -388.795 where: short stacking energy: -148.494 Base-Backbone interact. energy: 1.928 local terms energy: -143.340165 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -42.218 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: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -474.473888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.473888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.712614 (E_RNA) where: Base-Base interactions energy: -343.013 where: short stacking energy: -129.819 Base-Backbone interact. energy: -0.478 local terms energy: -132.221343 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 1.239 (S_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: -450.814669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.814669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.225507 (E_RNA) where: Base-Base interactions energy: -328.631 where: short stacking energy: -117.207 Base-Backbone interact. energy: -1.163 local terms energy: -121.431325 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -26.943 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: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -442.738981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.738981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.641058 (E_RNA) where: Base-Base interactions energy: -309.352 where: short stacking energy: -114.128 Base-Backbone interact. energy: -0.161 local terms energy: -146.781304 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -567.338004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.338004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.391992 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.191 local terms energy: -153.400054 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.054 (S_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: 336 Temperature: 0.950000 Total energy: -570.489644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.489644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.528946 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.500 local terms energy: -162.635065 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.039 (S_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: 336 Temperature: 1.000000 Total energy: -580.614715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.799154 (E_RNA) where: Base-Base interactions energy: -411.777 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.470 local terms energy: -168.552135 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -49.372 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: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -557.995909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.995909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.228302 (E_RNA) where: Base-Base interactions energy: -397.924 where: short stacking energy: -162.199 Base-Backbone interact. energy: -0.018 local terms energy: -160.285694 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.927 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: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -558.240917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.240917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855508 (E_RNA) where: Base-Base interactions energy: -406.072 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.581 local terms energy: -152.202742 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.079 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: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -549.342036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.342036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.759863 (E_RNA) where: Base-Base interactions energy: -389.783 where: short stacking energy: -153.052 Base-Backbone interact. energy: -1.097 local terms energy: -158.880249 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -49.956 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: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -547.291530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.291530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.538268 (E_RNA) where: Base-Base interactions energy: -398.517 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.581 local terms energy: -148.646629 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -480.341856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.341856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.514147 (E_RNA) where: Base-Base interactions energy: -345.043 where: short stacking energy: -124.372 Base-Backbone interact. energy: 0.244 local terms energy: -136.715295 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -465.046463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.046463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.494458 (E_RNA) where: Base-Base interactions energy: -343.265 where: short stacking energy: -130.282 Base-Backbone interact. energy: 2.196 local terms energy: -127.425804 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 3.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -428.280713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.280713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.177728 (E_RNA) where: Base-Base interactions energy: -326.314 where: short stacking energy: -120.949 Base-Backbone interact. energy: 1.349 local terms energy: -104.674556 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -562.941120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606240 (E_RNA) where: Base-Base interactions energy: -398.270 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.634 local terms energy: -164.701981 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -27.789 tors. eta vs tors. theta energy: -45.482 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: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -577.885531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.885531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.091073 (E_RNA) where: Base-Base interactions energy: -414.515 where: short stacking energy: -167.781 Base-Backbone interact. energy: -0.910 local terms energy: -162.666702 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.409 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -566.899858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.899858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.184803 (E_RNA) where: Base-Base interactions energy: -409.562 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.003 local terms energy: -157.619223 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -47.566 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: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -552.909786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.909786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137214 (E_RNA) where: Base-Base interactions energy: -405.839 where: short stacking energy: -164.500 Base-Backbone interact. energy: -0.015 local terms energy: -147.282380 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -47.369 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -548.307555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.307555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.573880 (E_RNA) where: Base-Base interactions energy: -392.912 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.481 local terms energy: -156.180598 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -543.731802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.731802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.018414 (E_RNA) where: Base-Base interactions energy: -396.034 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.290 local terms energy: -148.009310 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -529.414722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.414722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.763790 (E_RNA) where: Base-Base interactions energy: -389.906 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.570 local terms energy: -139.287849 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -43.649 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: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -481.763692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.763692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.828427 (E_RNA) where: Base-Base interactions energy: -351.803 where: short stacking energy: -134.242 Base-Backbone interact. energy: 0.287 local terms energy: -133.311682 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -37.484 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: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -467.925955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.925955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.743849 (E_RNA) where: Base-Base interactions energy: -341.941 where: short stacking energy: -127.312 Base-Backbone interact. energy: -0.927 local terms energy: -127.875766 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 2.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -422.307111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.307111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.633269 (E_RNA) where: Base-Base interactions energy: -305.351 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.442 local terms energy: -121.260138 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -24.407 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -26.436 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -576.923032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.923032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.076146 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.699 local terms energy: -158.620699 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -46.159 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: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -560.371586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.371586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.665387 (E_RNA) where: Base-Base interactions energy: -402.428 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.021 local terms energy: -158.215803 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.482 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: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -568.215170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.215170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.445950 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.000 local terms energy: -163.721140 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.576 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: 338 Temperature: 1.050000 Total energy: -555.111626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.111626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.526771 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.002 local terms energy: -162.598477 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -34.003 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -44.379 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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -561.987397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.987397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126927 (E_RNA) where: Base-Base interactions energy: -406.489 where: short stacking energy: -159.919 Base-Backbone interact. energy: -0.197 local terms energy: -155.440521 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -51.367 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: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -549.021133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.021133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.364318 (E_RNA) where: Base-Base interactions energy: -392.573 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.323 local terms energy: -156.468176 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -45.804 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -525.963908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.963908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.267286 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -152.309 Base-Backbone interact. energy: -0.029 local terms energy: -141.548441 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -481.946682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.946682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.871108 (E_RNA) where: Base-Base interactions energy: -348.402 where: short stacking energy: -129.814 Base-Backbone interact. energy: 1.066 local terms energy: -135.534316 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -34.878 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: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -476.464436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.464436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.001474 (E_RNA) where: Base-Base interactions energy: -350.828 where: short stacking energy: -126.552 Base-Backbone interact. energy: -0.642 local terms energy: -125.531697 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -35.019 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -451.716962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.716962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.821882 (E_RNA) where: Base-Base interactions energy: -348.503 where: short stacking energy: -121.451 Base-Backbone interact. energy: -1.160 local terms energy: -103.681675 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -581.252678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.252678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339073 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.051 local terms energy: -171.788870 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.730 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: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -571.395745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.395745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.517151 (E_RNA) where: Base-Base interactions energy: -415.775 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.205 local terms energy: -155.537413 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -46.640 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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -565.622870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.622870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.812113 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -159.201 Base-Backbone interact. energy: -0.164 local terms energy: -161.564272 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -48.834 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: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -561.989428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.989428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.419584 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.010 local terms energy: -163.229752 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -50.937 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -545.155293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.155293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.835440 (E_RNA) where: Base-Base interactions energy: -397.260 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.523 local terms energy: -148.052302 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -43.476 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: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -530.400825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.400825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.813912 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -148.578 Base-Backbone interact. energy: 0.483 local terms energy: -146.191026 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -44.989 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: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -534.444491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.444491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.468925 (E_RNA) where: Base-Base interactions energy: -385.716 where: short stacking energy: -142.790 Base-Backbone interact. energy: -0.314 local terms energy: -149.247861 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -462.202245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.202245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.005448 (E_RNA) where: Base-Base interactions energy: -348.191 where: short stacking energy: -127.003 Base-Backbone interact. energy: -0.095 local terms energy: -115.719417 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -472.775235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.775235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.642086 (E_RNA) where: Base-Base interactions energy: -347.798 where: short stacking energy: -129.531 Base-Backbone interact. energy: 0.093 local terms energy: -127.937138 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 2.867 (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: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -493.506917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.506917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.034349 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.077 local terms energy: -134.759414 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -582.298127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.298127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477281 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.043 local terms energy: -155.995107 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -50.412 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: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -572.642655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.642655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.032304 (E_RNA) where: Base-Base interactions energy: -408.019 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.006 local terms energy: -165.008193 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -48.558 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -568.268265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.268265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.526236 (E_RNA) where: Base-Base interactions energy: -410.084 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.072 local terms energy: -158.370536 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.407 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: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -544.863342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.863342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.958788 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.284 local terms energy: -149.606630 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -46.340 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: 5, replica: 2 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -551.471000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.471000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.803943 (E_RNA) where: Base-Base interactions energy: -401.471 where: short stacking energy: -157.597 Base-Backbone interact. energy: -0.103 local terms energy: -150.229772 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -47.195 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -519.551513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.551513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.769367 (E_RNA) where: Base-Base interactions energy: -388.319 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.250 local terms energy: -131.199768 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -39.338 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -538.807047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.807047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886860 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -151.170 Base-Backbone interact. energy: -0.020 local terms energy: -151.271991 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -47.502 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: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -468.252135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.252135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.391575 (E_RNA) where: Base-Base interactions energy: -346.255 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.029 local terms energy: -127.321333 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -477.749153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.749153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.526615 (E_RNA) where: Base-Base interactions energy: -354.587 where: short stacking energy: -133.979 Base-Backbone interact. energy: -1.306 local terms energy: -122.633262 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -35.723 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: 10, replica: 8 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -440.453948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.453948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.170336 (E_RNA) where: Base-Base interactions energy: -328.396 where: short stacking energy: -121.129 Base-Backbone interact. energy: -0.895 local terms energy: -112.878555 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -578.085943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.085943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.282960 (E_RNA) where: Base-Base interactions energy: -417.755 where: short stacking energy: -169.643 Base-Backbone interact. energy: -0.001 local terms energy: -160.527009 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -50.934 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: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -574.218794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.218794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.377817 (E_RNA) where: Base-Base interactions energy: -414.727 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.241 local terms energy: -159.409837 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.603 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -552.935797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.935797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031293 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.041 local terms energy: -150.496550 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -45.719 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -557.593267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.593267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.760774 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -154.052 Base-Backbone interact. energy: -1.174 local terms energy: -157.857954 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -49.626 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -545.039988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.039988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.783023 (E_RNA) where: Base-Base interactions energy: -393.347 where: short stacking energy: -153.228 Base-Backbone interact. energy: -0.001 local terms energy: -152.434705 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -46.822 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: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -526.886377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.886377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.564631 (E_RNA) where: Base-Base interactions energy: -380.911 where: short stacking energy: -146.417 Base-Backbone interact. energy: 0.010 local terms energy: -146.663473 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -538.740168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.740168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025295 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -156.879 Base-Backbone interact. energy: 0.219 local terms energy: -133.140938 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -45.107 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: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -484.938259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.938259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.336933 (E_RNA) where: Base-Base interactions energy: -361.745 where: short stacking energy: -141.289 Base-Backbone interact. energy: -0.538 local terms energy: -123.053534 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -36.564 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: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -453.732820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.732820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.788159 (E_RNA) where: Base-Base interactions energy: -331.597 where: short stacking energy: -128.642 Base-Backbone interact. energy: 0.949 local terms energy: -128.587212 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -439.263621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.263621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.026830 (E_RNA) where: Base-Base interactions energy: -329.064 where: short stacking energy: -118.097 Base-Backbone interact. energy: -0.450 local terms energy: -111.512269 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -28.524 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -578.857701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.857701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.151728 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.509 local terms energy: -161.961408 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -47.607 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: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -566.965250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.965250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.021751 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.290 local terms energy: -158.920972 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -566.952120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.380652 (E_RNA) where: Base-Base interactions energy: -406.847 where: short stacking energy: -161.489 Base-Backbone interact. energy: -0.026 local terms energy: -160.637332 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -553.720609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.720609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962314 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.003 local terms energy: -151.911493 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.056 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: 342 Temperature: 1.100000 Total energy: -539.785170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.785170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.042026 (E_RNA) where: Base-Base interactions energy: -393.963 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.001 local terms energy: -146.077566 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -43.194 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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -532.594414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.015240 (E_RNA) where: Base-Base interactions energy: -379.347 where: short stacking energy: -143.825 Base-Backbone interact. energy: -0.008 local terms energy: -153.660268 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -44.712 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -533.760767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.760767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.157062 (E_RNA) where: Base-Base interactions energy: -393.346 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.006 local terms energy: -140.805986 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -485.816166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.816166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.267330 (E_RNA) where: Base-Base interactions energy: -364.499 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.994 local terms energy: -121.773801 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 1.451 (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: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -457.596572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.596572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.752024 (E_RNA) where: Base-Base interactions energy: -342.149 where: short stacking energy: -124.351 Base-Backbone interact. energy: 0.715 local terms energy: -120.317482 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -458.859940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.859940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.967317 (E_RNA) where: Base-Base interactions energy: -340.002 where: short stacking energy: -128.343 Base-Backbone interact. energy: -1.023 local terms energy: -119.277321 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -568.201082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.402289 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.056 local terms energy: -159.229300 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -572.204628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.204628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.445834 (E_RNA) where: Base-Base interactions energy: -416.363 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.041 local terms energy: -156.269204 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -559.596609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.596609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.698907 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -155.287 Base-Backbone interact. energy: -0.106 local terms energy: -146.525795 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -44.330 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: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -561.462417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.462417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.705529 (E_RNA) where: Base-Base interactions energy: -402.543 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.579 local terms energy: -158.584377 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -47.157 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: 343 Temperature: 1.100000 Total energy: -550.571773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.571773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.038064 (E_RNA) where: Base-Base interactions energy: -391.084 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.003 local terms energy: -159.950695 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -47.747 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: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -537.110518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.110518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.809362 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.413 local terms energy: -140.264488 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -48.197 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: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -536.207328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.207328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.348993 (E_RNA) where: Base-Base interactions energy: -394.236 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.053 local terms energy: -142.060509 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -48.663 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: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -475.955835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.955835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.464688 (E_RNA) where: Base-Base interactions energy: -338.170 where: short stacking energy: -123.044 Base-Backbone interact. energy: 0.836 local terms energy: -141.130651 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -488.803088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.803088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.214510 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -136.631 Base-Backbone interact. energy: -0.212 local terms energy: -131.379491 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -428.927720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.927720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.160646 (E_RNA) where: Base-Base interactions energy: -315.924 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.182 local terms energy: -114.054860 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 1.233 (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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -590.996568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.996568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.399527 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.228 local terms energy: -160.430325 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -47.767 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: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -567.290570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.555871 (E_RNA) where: Base-Base interactions energy: -407.036 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.001 local terms energy: -160.863775 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -558.120156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.120156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.243795 (E_RNA) where: Base-Base interactions energy: -406.000 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.255 local terms energy: -151.988786 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -45.537 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: 4, replica: 5 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -529.578254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.578254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.770134 (E_RNA) where: Base-Base interactions energy: -394.394 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.017 local terms energy: -136.189082 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -544.632461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.632461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.809384 (E_RNA) where: Base-Base interactions energy: -403.440 where: short stacking energy: -155.567 Base-Backbone interact. energy: -0.342 local terms energy: -141.027644 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -45.940 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -538.629007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.629007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.147756 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -153.946 Base-Backbone interact. energy: -0.254 local terms energy: -137.425711 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -43.707 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: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -530.569951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.569951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.441431 (E_RNA) where: Base-Base interactions energy: -386.349 where: short stacking energy: -150.771 Base-Backbone interact. energy: -0.002 local terms energy: -145.090601 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -43.327 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: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -456.156752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.156752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.526818 (E_RNA) where: Base-Base interactions energy: -331.004 where: short stacking energy: -126.678 Base-Backbone interact. energy: -0.975 local terms energy: -129.547985 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -469.755870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.755870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.817932 (E_RNA) where: Base-Base interactions energy: -343.726 where: short stacking energy: -125.731 Base-Backbone interact. energy: -0.794 local terms energy: -126.297594 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 1.062 (S_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: 344 Temperature: 1.350000 Total energy: -446.943636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.943636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.917010 (E_RNA) where: Base-Base interactions energy: -333.991 where: short stacking energy: -123.364 Base-Backbone interact. energy: 5.242 local terms energy: -121.247574 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -582.325194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.631797 (E_RNA) where: Base-Base interactions energy: -416.136 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.002 local terms energy: -166.580651 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -36.432 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -574.065282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.065282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231844 (E_RNA) where: Base-Base interactions energy: -417.585 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.001 local terms energy: -156.645764 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -49.256 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: 345 Temperature: 1.000000 Total energy: -561.456416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.456416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.736359 (E_RNA) where: Base-Base interactions energy: -415.556 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.002 local terms energy: -146.179264 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -46.155 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: 4, replica: 10 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -559.494724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.494724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.063185 (E_RNA) where: Base-Base interactions energy: -401.886 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.001 local terms energy: -159.299946 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -533.646859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.646859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.921511 (E_RNA) where: Base-Base interactions energy: -390.586 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.224 local terms energy: -143.111837 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -45.030 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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -531.293584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.293584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.660021 (E_RNA) where: Base-Base interactions energy: -394.450 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.640 local terms energy: -136.569888 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -46.517 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: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -536.207922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.207922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.343541 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.703 local terms energy: -137.223737 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -49.984 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -490.096069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.096069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.506228 (E_RNA) where: Base-Base interactions energy: -358.575 where: short stacking energy: -133.602 Base-Backbone interact. energy: -0.229 local terms energy: -132.701851 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 1.410 (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: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -442.953967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.953967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.749695 (E_RNA) where: Base-Base interactions energy: -318.802 where: short stacking energy: -112.846 Base-Backbone interact. energy: 1.015 local terms energy: -129.565054 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -448.362480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.362480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.647299 (E_RNA) where: Base-Base interactions energy: -341.545 where: short stacking energy: -123.661 Base-Backbone interact. energy: -0.323 local terms energy: -107.779122 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 1.285 (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: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -577.148071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.148071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504237 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.346 local terms energy: -163.584580 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -50.057 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: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -579.708918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.708918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068861 (E_RNA) where: Base-Base interactions energy: -416.804 where: short stacking energy: -164.530 Base-Backbone interact. energy: -0.043 local terms energy: -163.671090 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -575.382610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.382610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.835062 (E_RNA) where: Base-Base interactions energy: -411.706 where: short stacking energy: -162.907 Base-Backbone interact. energy: -0.613 local terms energy: -163.516146 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -51.289 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: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -563.330924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.330924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556163 (E_RNA) where: Base-Base interactions energy: -407.169 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.015 local terms energy: -156.372637 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -46.545 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -534.584999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.584999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.843927 (E_RNA) where: Base-Base interactions energy: -399.221 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.340 local terms energy: -138.433364 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.150 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -547.504738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.868396 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -159.674 Base-Backbone interact. energy: -0.002 local terms energy: -145.655214 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -47.241 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -537.079665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.079665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.491890 (E_RNA) where: Base-Base interactions energy: -381.137 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.576 local terms energy: -155.779152 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -46.624 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: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -486.874582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.874582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.044751 (E_RNA) where: Base-Base interactions energy: -359.604 where: short stacking energy: -136.619 Base-Backbone interact. energy: -0.752 local terms energy: -127.688426 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -37.752 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: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -459.469542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.469542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.237896 (E_RNA) where: Base-Base interactions energy: -330.948 where: short stacking energy: -119.058 Base-Backbone interact. energy: -0.010 local terms energy: -130.279880 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 1.768 (S_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: 346 Temperature: 1.350000 Total energy: -439.518909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.518909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.448368 (E_RNA) where: Base-Base interactions energy: -332.620 where: short stacking energy: -126.677 Base-Backbone interact. energy: -0.838 local terms energy: -108.990380 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 2.929 (S_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: 347 Temperature: 0.900000 Total energy: -572.229146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.229146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.395337 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.014 local terms energy: -157.953738 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -48.740 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: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -573.413151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.413151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.668467 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.042 local terms energy: -163.222614 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.141 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: 3, replica: 10 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -565.964701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.159284 (E_RNA) where: Base-Base interactions energy: -407.924 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.042 local terms energy: -158.193493 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -46.516 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: 9 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -560.005012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.110658 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -159.594 Base-Backbone interact. energy: 1.128 local terms energy: -151.478616 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -45.657 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: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -541.168358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.168358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.336077 (E_RNA) where: Base-Base interactions energy: -402.631 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.043 local terms energy: -138.661693 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -47.485 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: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -541.633639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.633639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.983888 (E_RNA) where: Base-Base interactions energy: -394.928 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.005 local terms energy: -147.051402 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -44.540 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: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -543.088404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.088404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.213596 (E_RNA) where: Base-Base interactions energy: -397.811 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.198 local terms energy: -145.204326 where: bonds (distance) C4'-P energy: -14.390 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -47.216 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: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -481.054419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.054419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.827560 (E_RNA) where: Base-Base interactions energy: -360.450 where: short stacking energy: -136.794 Base-Backbone interact. energy: -0.403 local terms energy: -120.975020 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -36.974 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -473.206020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.206020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.811887 (E_RNA) where: Base-Base interactions energy: -347.574 where: short stacking energy: -127.122 Base-Backbone interact. energy: 1.415 local terms energy: -130.653086 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -36.055 Dist. restrs. and SS energy: 3.606 (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: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -451.747517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.747517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.084087 (E_RNA) where: Base-Base interactions energy: -328.062 where: short stacking energy: -128.245 Base-Backbone interact. energy: 0.055 local terms energy: -126.076661 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -576.129968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.129968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.160304 (E_RNA) where: Base-Base interactions energy: -413.328 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.001 local terms energy: -162.831319 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -48.390 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: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -566.839947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.839947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456031 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -158.727 Base-Backbone interact. energy: -0.321 local terms energy: -155.629951 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -48.872 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: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -571.667985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.667985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220545 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.002 local terms energy: -159.508544 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -565.272934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.418457 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -163.709 Base-Backbone interact. energy: -0.002 local terms energy: -147.422798 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.838 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: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -561.438490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.438490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.911475 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.001 local terms energy: -152.147395 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -45.772 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: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -538.715459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.715459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.096372 (E_RNA) where: Base-Base interactions energy: -392.582 where: short stacking energy: -154.453 Base-Backbone interact. energy: -0.418 local terms energy: -146.096873 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -47.700 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -509.237089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.237089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.493434 (E_RNA) where: Base-Base interactions energy: -377.169 where: short stacking energy: -140.424 Base-Backbone interact. energy: -1.795 local terms energy: -130.529330 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -36.199 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -524.642251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.642251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.396269 (E_RNA) where: Base-Base interactions energy: -373.712 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.006 local terms energy: -151.678369 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -45.905 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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -454.348271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.348271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.137842 (E_RNA) where: Base-Base interactions energy: -332.392 where: short stacking energy: -118.746 Base-Backbone interact. energy: -0.893 local terms energy: -121.861985 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -432.737043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.737043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.529949 (E_RNA) where: Base-Base interactions energy: -321.189 where: short stacking energy: -113.977 Base-Backbone interact. energy: -0.012 local terms energy: -112.328936 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -29.014 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -582.664644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.664644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.883949 (E_RNA) where: Base-Base interactions energy: -419.371 where: short stacking energy: -171.312 Base-Backbone interact. energy: -0.005 local terms energy: -163.915465 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -570.622391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.622391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.743788 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -163.264 Base-Backbone interact. energy: -0.124 local terms energy: -168.200581 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -570.314144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.314144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816225 (E_RNA) where: Base-Base interactions energy: -416.983 where: short stacking energy: -167.804 Base-Backbone interact. energy: -0.044 local terms energy: -153.789660 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.801 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -561.425192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.425192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.878247 (E_RNA) where: Base-Base interactions energy: -409.079 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.082 local terms energy: -152.717528 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -48.201 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -548.010810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.010810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.371746 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.035 local terms energy: -155.242460 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -44.428 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: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -537.439920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.439920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.179785 (E_RNA) where: Base-Base interactions energy: -380.581 where: short stacking energy: -150.376 Base-Backbone interact. energy: -0.002 local terms energy: -157.596900 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -45.388 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: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -500.101726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.101726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.603753 (E_RNA) where: Base-Base interactions energy: -364.283 where: short stacking energy: -134.985 Base-Backbone interact. energy: 2.709 local terms energy: -142.029218 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -524.836523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.836523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.112962 (E_RNA) where: Base-Base interactions energy: -381.574 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.001 local terms energy: -143.537485 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -46.049 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: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -442.615911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.615911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.263575 (E_RNA) where: Base-Base interactions energy: -334.229 where: short stacking energy: -115.561 Base-Backbone interact. energy: 2.692 local terms energy: -113.279618 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -433.652069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.652069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.493319 (E_RNA) where: Base-Base interactions energy: -317.094 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.128 local terms energy: -119.732100 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -583.515498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.515498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.650766 (E_RNA) where: Base-Base interactions energy: -421.790 where: short stacking energy: -173.326 Base-Backbone interact. energy: -0.288 local terms energy: -164.195181 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -572.842898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.842898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029644 (E_RNA) where: Base-Base interactions energy: -417.266 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.001 local terms energy: -158.127863 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -576.121904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.121904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.221893 (E_RNA) where: Base-Base interactions energy: -410.309 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.082 local terms energy: -165.830055 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.693 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -549.953886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.953886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.424931 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -160.339 Base-Backbone interact. energy: -0.000 local terms energy: -149.602628 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -47.457 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: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -555.164420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.164420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423757 (E_RNA) where: Base-Base interactions energy: -397.343 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.589 local terms energy: -159.522933 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -540.314239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.314239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.649248 (E_RNA) where: Base-Base interactions energy: -393.200 where: short stacking energy: -150.803 Base-Backbone interact. energy: 0.738 local terms energy: -148.187371 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -47.524 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -529.484925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.484925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.630983 (E_RNA) where: Base-Base interactions energy: -388.740 where: short stacking energy: -155.059 Base-Backbone interact. energy: -0.013 local terms energy: -141.342670 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -497.237419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.237419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.567880 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -139.878 Base-Backbone interact. energy: 1.565 local terms energy: -136.565229 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -39.803 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: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -447.285129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.285129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.470094 (E_RNA) where: Base-Base interactions energy: -322.888 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.100 local terms energy: -125.481761 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -27.176 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: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -428.520648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.520648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.544888 (E_RNA) where: Base-Base interactions energy: -319.842 where: short stacking energy: -113.422 Base-Backbone interact. energy: 2.670 local terms energy: -114.373790 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -25.593 Dist. restrs. and SS energy: 3.024 (S_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: 351 Temperature: 0.900000 Total energy: -578.055831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.055831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.434967 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.291 local terms energy: -165.157674 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -569.150741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.150741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.391239 (E_RNA) where: Base-Base interactions energy: -408.706 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.000 local terms energy: -160.685113 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -47.502 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: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -564.103155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.103155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.337037 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -160.608 Base-Backbone interact. energy: -0.023 local terms energy: -162.181145 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -560.871223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.350893 (E_RNA) where: Base-Base interactions energy: -396.812 where: short stacking energy: -155.365 Base-Backbone interact. energy: 1.624 local terms energy: -166.162673 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -46.439 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: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -543.297596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.297596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.807612 (E_RNA) where: Base-Base interactions energy: -387.434 where: short stacking energy: -151.036 Base-Backbone interact. energy: -0.002 local terms energy: -156.371569 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -45.135 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -534.993371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.993371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.348948 (E_RNA) where: Base-Base interactions energy: -389.061 where: short stacking energy: -144.250 Base-Backbone interact. energy: -0.224 local terms energy: -146.064033 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -43.400 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: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -544.980459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.980459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.118498 (E_RNA) where: Base-Base interactions energy: -395.094 where: short stacking energy: -153.999 Base-Backbone interact. energy: -0.578 local terms energy: -149.446371 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -47.216 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: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -489.931105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.931105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.540785 (E_RNA) where: Base-Base interactions energy: -358.390 where: short stacking energy: -128.158 Base-Backbone interact. energy: 2.105 local terms energy: -134.255800 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -36.667 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: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -452.986629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.986629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.324088 (E_RNA) where: Base-Base interactions energy: -339.656 where: short stacking energy: -122.954 Base-Backbone interact. energy: -0.190 local terms energy: -114.478333 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -419.409707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.409707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.504914 (E_RNA) where: Base-Base interactions energy: -310.335 where: short stacking energy: -112.336 Base-Backbone interact. energy: 0.274 local terms energy: -115.171156 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -28.213 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -571.439303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.961390 (E_RNA) where: Base-Base interactions energy: -405.253 where: short stacking energy: -161.870 Base-Backbone interact. energy: -0.000 local terms energy: -166.708131 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.170 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: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -580.570767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.570767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.637946 (E_RNA) where: Base-Base interactions energy: -420.829 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.017 local terms energy: -160.260868 where: bonds (distance) C4'-P energy: -30.380 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -572.376910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.622916 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -165.231 Base-Backbone interact. energy: -0.340 local terms energy: -162.793707 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -51.149 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: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -548.641548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.641548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.788558 (E_RNA) where: Base-Base interactions energy: -402.446 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.012 local terms energy: -147.620412 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -542.742703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.742703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.805134 (E_RNA) where: Base-Base interactions energy: -405.844 where: short stacking energy: -157.241 Base-Backbone interact. energy: -0.240 local terms energy: -136.720694 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -44.774 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -542.367018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.367018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.705138 (E_RNA) where: Base-Base interactions energy: -400.931 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.006 local terms energy: -146.647883 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.880 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -498.194668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.194668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.094067 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -134.968 Base-Backbone interact. energy: -0.206 local terms energy: -131.043887 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -527.184158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.184158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.447658 (E_RNA) where: Base-Base interactions energy: -382.727 where: short stacking energy: -151.335 Base-Backbone interact. energy: 1.555 local terms energy: -146.275585 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.515 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: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -430.163016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.163016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.918442 (E_RNA) where: Base-Base interactions energy: -323.754 where: short stacking energy: -119.498 Base-Backbone interact. energy: -0.996 local terms energy: -107.167886 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -438.562179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.562179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.698376 (E_RNA) where: Base-Base interactions energy: -325.486 where: short stacking energy: -113.025 Base-Backbone interact. energy: 0.476 local terms energy: -116.687566 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 3.136 (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: 7 ===================================== Write number: 353 Temperature: 0.900000 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: -582.112084 (E_RNA) where: Base-Base interactions energy: -423.376 where: short stacking energy: -169.011 Base-Backbone interact. energy: -0.039 local terms energy: -158.697117 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -50.187 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: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -568.954919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.954919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.020930 (E_RNA) where: Base-Base interactions energy: -414.038 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.040 local terms energy: -154.942727 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -48.398 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: 353 Temperature: 1.000000 Total energy: -560.840941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.095198 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.004 local terms energy: -158.667753 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -47.110 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: 353 Temperature: 1.050000 Total energy: -557.055321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.055321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.192763 (E_RNA) where: Base-Base interactions energy: -405.431 where: short stacking energy: -157.845 Base-Backbone interact. energy: -0.124 local terms energy: -151.637967 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.700 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: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -547.117700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.117700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.346922 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.010 local terms energy: -146.748854 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -534.376112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.376112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.785895 (E_RNA) where: Base-Base interactions energy: -393.499 where: short stacking energy: -154.893 Base-Backbone interact. energy: -0.197 local terms energy: -141.089382 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -40.691 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: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -485.008990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.008990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.355394 (E_RNA) where: Base-Base interactions energy: -354.626 where: short stacking energy: -133.408 Base-Backbone interact. energy: 0.135 local terms energy: -131.865026 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -523.744146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.744146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.181864 (E_RNA) where: Base-Base interactions energy: -389.515 where: short stacking energy: -150.327 Base-Backbone interact. energy: -0.179 local terms energy: -134.487808 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -43.585 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -451.670230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.670230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.481629 (E_RNA) where: Base-Base interactions energy: -331.841 where: short stacking energy: -119.209 Base-Backbone interact. energy: -0.367 local terms energy: -121.273873 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -31.466 Dist. restrs. and SS energy: 1.811 (S_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: -419.539532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.539532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.738860 (E_RNA) where: Base-Base interactions energy: -307.885 where: short stacking energy: -111.047 Base-Backbone interact. energy: -0.141 local terms energy: -122.713051 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 11.199 (S_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: 354 Temperature: 0.900000 Total energy: -576.056057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.056057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.191452 (E_RNA) where: Base-Base interactions energy: -423.933 where: short stacking energy: -168.946 Base-Backbone interact. energy: -0.071 local terms energy: -152.187545 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -50.500 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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -579.791051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.791051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.505381 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.587 local terms energy: -164.813930 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -554.222532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.222532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.430136 (E_RNA) where: Base-Base interactions energy: -395.975 where: short stacking energy: -152.961 Base-Backbone interact. energy: -0.004 local terms energy: -158.451115 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -48.186 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: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -559.206422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.206422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552225 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.710 local terms energy: -150.782444 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -49.805 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: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -552.601065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.601065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762772 (E_RNA) where: Base-Base interactions energy: -405.708 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.003 local terms energy: -147.051860 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -47.972 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: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -542.069135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.069135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.561805 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.347 local terms energy: -145.466699 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -48.354 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: 7, replica: 9 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -527.930721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.930721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.136115 (E_RNA) where: Base-Base interactions energy: -387.063 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.005 local terms energy: -141.068650 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -46.109 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: 8, replica: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -475.164965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.164965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.771975 (E_RNA) where: Base-Base interactions energy: -345.818 where: short stacking energy: -128.429 Base-Backbone interact. energy: -0.131 local terms energy: -129.822783 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -33.595 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: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -451.646060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.646060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.857606 (E_RNA) where: Base-Base interactions energy: -339.569 where: short stacking energy: -131.176 Base-Backbone interact. energy: -0.521 local terms energy: -114.767423 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 3.212 (S_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: 354 Temperature: 1.350000 Total energy: -433.084440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.084440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.896998 (E_RNA) where: Base-Base interactions energy: -320.386 where: short stacking energy: -121.916 Base-Backbone interact. energy: -0.783 local terms energy: -117.727983 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -570.177928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.177928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.487354 (E_RNA) where: Base-Base interactions energy: -408.039 where: short stacking energy: -160.060 Base-Backbone interact. energy: -0.534 local terms energy: -161.914108 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -45.274 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: 355 Temperature: 0.950000 Total energy: -573.422976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.422976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.636825 (E_RNA) where: Base-Base interactions energy: -412.741 where: short stacking energy: -167.816 Base-Backbone interact. energy: -0.001 local terms energy: -160.894893 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.237 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: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -560.933392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.933392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.253337 (E_RNA) where: Base-Base interactions energy: -406.533 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.009 local terms energy: -154.711712 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -48.287 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -561.996640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.397459 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -166.389 Base-Backbone interact. energy: -0.002 local terms energy: -154.351967 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -31.818 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -557.987493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.987493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.249551 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.005 local terms energy: -155.558996 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -541.145008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.145008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.805970 (E_RNA) where: Base-Base interactions energy: -393.190 where: short stacking energy: -148.011 Base-Backbone interact. energy: -0.145 local terms energy: -149.374305 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -540.085018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.085018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.387788 (E_RNA) where: Base-Base interactions energy: -392.082 where: short stacking energy: -145.110 Base-Backbone interact. energy: -0.183 local terms energy: -148.123629 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -41.366 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: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -471.164048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.164048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.786133 (E_RNA) where: Base-Base interactions energy: -350.542 where: short stacking energy: -124.228 Base-Backbone interact. energy: 2.179 local terms energy: -123.768059 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -490.390887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.390887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.869249 (E_RNA) where: Base-Base interactions energy: -368.821 where: short stacking energy: -135.308 Base-Backbone interact. energy: 0.661 local terms energy: -123.709454 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -35.614 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -426.864193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.864193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.656824 (E_RNA) where: Base-Base interactions energy: -331.591 where: short stacking energy: -116.796 Base-Backbone interact. energy: 0.698 local terms energy: -96.795068 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -7.533 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.793 (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: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -570.016434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.016434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086611 (E_RNA) where: Base-Base interactions energy: -412.009 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.041 local terms energy: -158.436729 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -569.276706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.359280 (E_RNA) where: Base-Base interactions energy: -413.771 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.001 local terms energy: -155.587266 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -45.929 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: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -568.024794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.024794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.367953 (E_RNA) where: Base-Base interactions energy: -415.069 where: short stacking energy: -163.180 Base-Backbone interact. energy: 1.899 local terms energy: -155.198009 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -48.364 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: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -559.594320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.594320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.850570 (E_RNA) where: Base-Base interactions energy: -408.024 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.370 local terms energy: -151.456571 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -47.281 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: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -545.961418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.961418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.353953 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -154.110 Base-Backbone interact. energy: -0.000 local terms energy: -151.316205 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -535.417431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.417431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.581788 (E_RNA) where: Base-Base interactions energy: -395.070 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.033 local terms energy: -140.478222 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -46.971 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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -531.537206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.537206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.640354 (E_RNA) where: Base-Base interactions energy: -387.050 where: short stacking energy: -149.710 Base-Backbone interact. energy: 2.731 local terms energy: -147.321184 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -45.623 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: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -464.178246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.178246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.844989 (E_RNA) where: Base-Base interactions energy: -342.167 where: short stacking energy: -124.333 Base-Backbone interact. energy: -0.671 local terms energy: -123.006438 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -491.633216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.633216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.516053 (E_RNA) where: Base-Base interactions energy: -359.301 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.165 local terms energy: -133.049907 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -34.129 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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -417.201434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.201434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.194464 (E_RNA) where: Base-Base interactions energy: -321.510 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.946 local terms energy: -97.738490 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -575.980462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.980462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245633 (E_RNA) where: Base-Base interactions energy: -419.651 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.001 local terms energy: -157.196478 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -47.602 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -572.531152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.648276 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.043 local terms energy: -155.398283 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.539 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: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -564.410060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.410060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.564011 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -157.805 Base-Backbone interact. energy: -0.173 local terms energy: -162.751868 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -46.996 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: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -551.384144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.384144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.700482 (E_RNA) where: Base-Base interactions energy: -396.627 where: short stacking energy: -154.796 Base-Backbone interact. energy: -0.124 local terms energy: -155.257222 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -555.897837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.897837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065516 (E_RNA) where: Base-Base interactions energy: -400.016 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.001 local terms energy: -156.048105 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -44.661 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: 357 Temperature: 1.150000 Total energy: -536.199135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.199135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.328030 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.199 local terms energy: -140.646845 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -44.527 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -533.267077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.267077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.852313 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -151.640 Base-Backbone interact. energy: -0.001 local terms energy: -147.852351 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -47.429 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -472.206785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.206785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.812746 (E_RNA) where: Base-Base interactions energy: -355.049 where: short stacking energy: -138.118 Base-Backbone interact. energy: -0.047 local terms energy: -119.012370 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -463.377634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.377634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.813504 (E_RNA) where: Base-Base interactions energy: -347.692 where: short stacking energy: -130.108 Base-Backbone interact. energy: -0.525 local terms energy: -118.651929 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -436.916997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.916997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.934911 (E_RNA) where: Base-Base interactions energy: -331.819 where: short stacking energy: -118.355 Base-Backbone interact. energy: -0.192 local terms energy: -106.924723 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -577.722995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.722995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.918497 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -163.877 Base-Backbone interact. energy: 0.012 local terms energy: -164.891624 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -47.694 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: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -575.431906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.431906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.624393 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.280 local terms energy: -162.172097 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.658 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: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -564.322566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.322566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.620905 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.634 local terms energy: -158.733102 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -49.622 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: 5 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -564.361010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.361010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.470650 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.011 local terms energy: -157.671643 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.819 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: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -555.249094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.249094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.578980 (E_RNA) where: Base-Base interactions energy: -400.584 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.005 local terms energy: -154.989684 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -46.453 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: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -539.418750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.418750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.227613 (E_RNA) where: Base-Base interactions energy: -391.979 where: short stacking energy: -152.903 Base-Backbone interact. energy: -0.444 local terms energy: -147.804997 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -42.688 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: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -522.882696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.882696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.085627 (E_RNA) where: Base-Base interactions energy: -382.622 where: short stacking energy: -151.051 Base-Backbone interact. energy: 0.228 local terms energy: -140.799994 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -42.764 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -478.784809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.784809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.289424 (E_RNA) where: Base-Base interactions energy: -352.056 where: short stacking energy: -130.863 Base-Backbone interact. energy: 0.066 local terms energy: -127.300012 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -33.694 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: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -473.006984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.006984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.906792 (E_RNA) where: Base-Base interactions energy: -354.317 where: short stacking energy: -126.960 Base-Backbone interact. energy: 1.648 local terms energy: -121.237852 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.900 (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: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -446.356334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.356334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.619577 (E_RNA) where: Base-Base interactions energy: -326.223 where: short stacking energy: -114.164 Base-Backbone interact. energy: 1.754 local terms energy: -127.150967 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -581.109016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.109016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.368779 (E_RNA) where: Base-Base interactions energy: -419.001 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.001 local terms energy: -162.366746 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -52.695 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -574.111332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.111332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.243084 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.223 local terms energy: -159.617395 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -562.314936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.314936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662842 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.718 local terms energy: -156.899434 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -46.880 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -561.791440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.791440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.212914 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.069 local terms energy: -162.969567 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -46.639 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: 9 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -555.771499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.771499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830861 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -162.170 Base-Backbone interact. energy: -0.001 local terms energy: -151.784953 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -46.471 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: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -532.462335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.462335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.682990 (E_RNA) where: Base-Base interactions energy: -395.101 where: short stacking energy: -157.853 Base-Backbone interact. energy: -0.001 local terms energy: -137.581337 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -46.289 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: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -527.775936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.775936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.343415 (E_RNA) where: Base-Base interactions energy: -391.886 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.303 local terms energy: -136.154781 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -44.038 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: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -474.975336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.975336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.069429 (E_RNA) where: Base-Base interactions energy: -344.989 where: short stacking energy: -118.540 Base-Backbone interact. energy: 1.129 local terms energy: -136.456406 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -475.205873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.205873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.632258 (E_RNA) where: Base-Base interactions energy: -343.600 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.023 local terms energy: -132.009382 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -33.823 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: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -430.507389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.507389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.848687 (E_RNA) where: Base-Base interactions energy: -321.627 where: short stacking energy: -120.187 Base-Backbone interact. energy: -0.688 local terms energy: -109.533927 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -567.999407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.999407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.056663 (E_RNA) where: Base-Base interactions energy: -405.403 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.219 local terms energy: -165.738325 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -576.801932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.801932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914792 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.000 local terms energy: -160.239595 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -562.136945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.136945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.358498 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -164.652 Base-Backbone interact. energy: -0.171 local terms energy: -154.497910 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.117 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: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -554.699617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.155721 (E_RNA) where: Base-Base interactions energy: -395.305 where: short stacking energy: -150.547 Base-Backbone interact. energy: -0.001 local terms energy: -159.849780 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -46.456 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: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -547.279917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.279917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.941412 (E_RNA) where: Base-Base interactions energy: -403.148 where: short stacking energy: -160.605 Base-Backbone interact. energy: -0.123 local terms energy: -144.670313 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -44.141 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -544.605215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.605215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.867027 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -153.260 Base-Backbone interact. energy: -0.082 local terms energy: -149.467359 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -45.001 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: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -528.723752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.723752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.005922 (E_RNA) where: Base-Base interactions energy: -391.555 where: short stacking energy: -150.161 Base-Backbone interact. energy: -0.107 local terms energy: -137.344653 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -43.478 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: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -456.277084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.277084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.564269 (E_RNA) where: Base-Base interactions energy: -333.119 where: short stacking energy: -125.718 Base-Backbone interact. energy: -1.482 local terms energy: -124.463809 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -460.052737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.052737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.972042 (E_RNA) where: Base-Base interactions energy: -339.519 where: short stacking energy: -120.274 Base-Backbone interact. energy: -0.699 local terms energy: -122.756369 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -440.948288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.948288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.474526 (E_RNA) where: Base-Base interactions energy: -332.289 where: short stacking energy: -122.325 Base-Backbone interact. energy: -0.760 local terms energy: -110.426224 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -579.759020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.759020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.790010 (E_RNA) where: Base-Base interactions energy: -412.488 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.002 local terms energy: -167.300164 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -50.637 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: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -561.166824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.166824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.443147 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -157.568 Base-Backbone interact. energy: -0.006 local terms energy: -164.968412 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -49.681 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: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -572.784946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.784946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.079876 (E_RNA) where: Base-Base interactions energy: -415.072 where: short stacking energy: -168.923 Base-Backbone interact. energy: -0.016 local terms energy: -157.992269 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -49.700 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: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -542.679693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.679693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.846611 (E_RNA) where: Base-Base interactions energy: -396.517 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.103 local terms energy: -146.368107 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -548.025124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.025124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272404 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -159.248 Base-Backbone interact. energy: -0.002 local terms energy: -149.831792 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -45.611 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: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -540.068953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.068953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.382575 (E_RNA) where: Base-Base interactions energy: -392.437 where: short stacking energy: -151.110 Base-Backbone interact. energy: -0.070 local terms energy: -147.875388 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -47.380 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -544.782011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.782011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.863257 (E_RNA) where: Base-Base interactions energy: -393.952 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.014 local terms energy: -150.897529 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -46.413 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -454.652742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.652742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.265067 (E_RNA) where: Base-Base interactions energy: -332.110 where: short stacking energy: -122.918 Base-Backbone interact. energy: 0.333 local terms energy: -126.301680 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -447.890584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.890584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.611249 (E_RNA) where: Base-Base interactions energy: -327.788 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.108 local terms energy: -121.973787 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -457.735953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.735953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.170342 (E_RNA) where: Base-Base interactions energy: -328.633 where: short stacking energy: -125.370 Base-Backbone interact. energy: 1.899 local terms energy: -133.436274 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -576.156783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.156783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.296571 (E_RNA) where: Base-Base interactions energy: -416.964 where: short stacking energy: -164.309 Base-Backbone interact. energy: -0.045 local terms energy: -159.288427 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -45.964 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: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -568.784134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.784134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.227663 (E_RNA) where: Base-Base interactions energy: -403.871 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.782 local terms energy: -165.291692 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -536.752915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.752915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.847611 (E_RNA) where: Base-Base interactions energy: -387.472 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.002 local terms energy: -150.427301 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -41.793 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -551.899765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.899765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.424228 (E_RNA) where: Base-Base interactions energy: -393.855 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.460 local terms energy: -158.109726 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -535.748810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.748810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.077907 (E_RNA) where: Base-Base interactions energy: -386.662 where: short stacking energy: -145.087 Base-Backbone interact. energy: 0.127 local terms energy: -149.542991 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -44.977 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -543.951160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.951160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.044447 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.388 local terms energy: -143.050805 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -45.280 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: 7, replica: 9 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -537.452226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.452226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.546070 (E_RNA) where: Base-Base interactions energy: -390.389 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.438 local terms energy: -146.719899 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -43.903 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: 8 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -473.288711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.288711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.998955 (E_RNA) where: Base-Base interactions energy: -343.140 where: short stacking energy: -121.507 Base-Backbone interact. energy: -0.132 local terms energy: -132.428443 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -457.046009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.046009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.809288 (E_RNA) where: Base-Base interactions energy: -341.839 where: short stacking energy: -117.509 Base-Backbone interact. energy: 0.449 local terms energy: -116.419379 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.763 (S_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: -430.694340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.694340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.050024 (E_RNA) where: Base-Base interactions energy: -314.246 where: short stacking energy: -111.425 Base-Backbone interact. energy: -0.122 local terms energy: -117.682748 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -580.310967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.310967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.959606 (E_RNA) where: Base-Base interactions energy: -409.713 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.003 local terms energy: -171.244025 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -28.691 tors. eta vs tors. theta energy: -50.126 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: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -559.009980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.009980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.483476 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.219 local terms energy: -157.729147 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.473 (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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -564.913740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.913740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.005009 (E_RNA) where: Base-Base interactions energy: -406.040 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.077 local terms energy: -160.189016 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -555.689187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.689187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.436571 (E_RNA) where: Base-Base interactions energy: -398.747 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.788 local terms energy: -156.901569 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -48.097 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: 5, replica: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -548.773356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.773356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.203342 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.003 local terms energy: -146.138657 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -45.144 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -552.530650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.530650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.580513 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -163.641 Base-Backbone interact. energy: -0.025 local terms energy: -140.518910 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -47.575 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -525.033442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.033442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.380272 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.271 local terms energy: -130.550422 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -43.443 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -471.884043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.884043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.520815 (E_RNA) where: Base-Base interactions energy: -346.034 where: short stacking energy: -130.511 Base-Backbone interact. energy: -1.124 local terms energy: -130.149669 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.787 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -455.750729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.750729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.717325 (E_RNA) where: Base-Base interactions energy: -341.027 where: short stacking energy: -121.637 Base-Backbone interact. energy: 1.712 local terms energy: -117.402054 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -36.085 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: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -435.549809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.549809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.025149 (E_RNA) where: Base-Base interactions energy: -317.472 where: short stacking energy: -118.756 Base-Backbone interact. energy: 0.640 local terms energy: -121.029902 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -569.597980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.597980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.687611 (E_RNA) where: Base-Base interactions energy: -410.971 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.058 local terms energy: -158.657916 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -46.712 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -572.206747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.435544 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.126 local terms energy: -166.855118 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -48.479 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -559.737342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.029038 (E_RNA) where: Base-Base interactions energy: -400.616 where: short stacking energy: -152.238 Base-Backbone interact. energy: -0.575 local terms energy: -158.838502 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.854 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: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -555.466411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.466411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.572710 (E_RNA) where: Base-Base interactions energy: -393.227 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.010 local terms energy: -162.809745 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -553.331433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.331433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.630245 (E_RNA) where: Base-Base interactions energy: -400.016 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.000 local terms energy: -153.763202 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -533.717126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.717126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.780079 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.281 local terms energy: -140.294750 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -46.346 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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -487.125939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.125939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.159854 (E_RNA) where: Base-Base interactions energy: -360.522 where: short stacking energy: -133.643 Base-Backbone interact. energy: 1.263 local terms energy: -131.103719 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -534.523243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.523243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.645887 (E_RNA) where: Base-Base interactions energy: -382.764 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.014 local terms energy: -152.286736 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -459.277832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.277832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.789334 (E_RNA) where: Base-Base interactions energy: -343.029 where: short stacking energy: -130.478 Base-Backbone interact. energy: 2.383 local terms energy: -119.143467 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -34.727 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: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -445.012574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.012574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.617251 (E_RNA) where: Base-Base interactions energy: -325.378 where: short stacking energy: -121.547 Base-Backbone interact. energy: 0.224 local terms energy: -123.462875 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 3.605 (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: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -567.758043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.214841 (E_RNA) where: Base-Base interactions energy: -406.978 where: short stacking energy: -163.405 Base-Backbone interact. energy: 0.021 local terms energy: -161.407178 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.457 (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: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -572.578841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.578841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.643586 (E_RNA) where: Base-Base interactions energy: -412.464 where: short stacking energy: -165.161 Base-Backbone interact. energy: -0.326 local terms energy: -159.852949 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -47.968 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: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -571.498852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.498852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.648716 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -157.958 Base-Backbone interact. energy: -0.003 local terms energy: -162.354425 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -36.562 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -47.191 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: 365 Temperature: 1.050000 Total energy: -553.340345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.340345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.724208 (E_RNA) where: Base-Base interactions energy: -400.030 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.486 local terms energy: -153.228906 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -544.107172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.107172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612068 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.002 local terms energy: -148.304689 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -44.204 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -534.986259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.986259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.356129 (E_RNA) where: Base-Base interactions energy: -387.052 where: short stacking energy: -153.916 Base-Backbone interact. energy: -0.909 local terms energy: -147.394957 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -45.849 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: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -475.546728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.546728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.347075 (E_RNA) where: Base-Base interactions energy: -347.372 where: short stacking energy: -126.766 Base-Backbone interact. energy: 0.497 local terms energy: -129.472551 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -37.981 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: 365 Temperature: 1.250000 Total energy: -531.670008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.670008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.097027 (E_RNA) where: Base-Base interactions energy: -382.271 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.001 local terms energy: -149.824937 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -47.076 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: 9, replica: 4 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -460.406910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.406910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.210433 (E_RNA) where: Base-Base interactions energy: -323.309 where: short stacking energy: -118.670 Base-Backbone interact. energy: -0.046 local terms energy: -138.854805 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -446.630642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.630642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.415947 (E_RNA) where: Base-Base interactions energy: -332.083 where: short stacking energy: -117.267 Base-Backbone interact. energy: 1.389 local terms energy: -117.722105 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -22.710 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 1.785 (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: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -571.683129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.683129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.871829 (E_RNA) where: Base-Base interactions energy: -407.207 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.279 local terms energy: -164.385502 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -47.358 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: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -562.150393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.150393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.332525 (E_RNA) where: Base-Base interactions energy: -401.897 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.168 local terms energy: -160.267497 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -48.848 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -567.017112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.246442 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.002 local terms energy: -157.850854 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -47.431 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -556.447080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.447080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.411445 (E_RNA) where: Base-Base interactions energy: -405.054 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.286 local terms energy: -152.070720 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -551.116088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.116088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.544099 (E_RNA) where: Base-Base interactions energy: -394.564 where: short stacking energy: -150.284 Base-Backbone interact. energy: -0.531 local terms energy: -156.449156 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -46.868 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -540.829404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.829404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.964847 (E_RNA) where: Base-Base interactions energy: -397.990 where: short stacking energy: -150.405 Base-Backbone interact. energy: -0.005 local terms energy: -144.008612 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -550.775744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.775744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251691 (E_RNA) where: Base-Base interactions energy: -391.897 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.001 local terms energy: -159.353746 where: bonds (distance) C4'-P energy: -30.280 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -47.942 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: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -460.764903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.764903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.711331 (E_RNA) where: Base-Base interactions energy: -340.643 where: short stacking energy: -125.681 Base-Backbone interact. energy: -0.112 local terms energy: -121.418977 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -30.194 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -441.109059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.109059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.824015 (E_RNA) where: Base-Base interactions energy: -320.953 where: short stacking energy: -112.683 Base-Backbone interact. energy: 0.895 local terms energy: -123.766456 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -425.781398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.781398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.109084 (E_RNA) where: Base-Base interactions energy: -315.811 where: short stacking energy: -125.043 Base-Backbone interact. energy: -0.096 local terms energy: -112.202096 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -573.096730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.096730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.150906 (E_RNA) where: Base-Base interactions energy: -415.440 where: short stacking energy: -163.975 Base-Backbone interact. energy: -1.166 local terms energy: -156.544309 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: 0.054 (S_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: 367 Temperature: 0.950000 Total energy: -553.038840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.038840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.218579 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -159.185 Base-Backbone interact. energy: -0.001 local terms energy: -149.948564 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -43.629 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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -568.528912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.528912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.711782 (E_RNA) where: Base-Base interactions energy: -416.754 where: short stacking energy: -164.710 Base-Backbone interact. energy: -0.001 local terms energy: -151.957026 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -46.824 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: 3 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -552.929511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.929511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.091872 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -154.714 Base-Backbone interact. energy: -0.240 local terms energy: -157.012140 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -49.569 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: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -541.755191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.755191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.160549 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -152.501 Base-Backbone interact. energy: -0.008 local terms energy: -143.284148 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -46.622 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -544.088038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.088038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.884840 (E_RNA) where: Base-Base interactions energy: -391.593 where: short stacking energy: -150.451 Base-Backbone interact. energy: -0.003 local terms energy: -153.289010 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -44.873 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -541.102965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.102965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.190643 (E_RNA) where: Base-Base interactions energy: -395.423 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.044 local terms energy: -145.999784 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -452.334642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.334642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.307722 (E_RNA) where: Base-Base interactions energy: -329.423 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.337 local terms energy: -123.547958 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -31.947 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -435.087303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.087303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.883066 (E_RNA) where: Base-Base interactions energy: -325.918 where: short stacking energy: -124.025 Base-Backbone interact. energy: -0.160 local terms energy: -111.824734 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -418.652516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.652516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.392573 (E_RNA) where: Base-Base interactions energy: -324.257 where: short stacking energy: -121.235 Base-Backbone interact. energy: 0.092 local terms energy: -95.226944 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -28.492 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: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -577.958211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.958211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.983683 (E_RNA) where: Base-Base interactions energy: -417.400 where: short stacking energy: -165.794 Base-Backbone interact. energy: -0.002 local terms energy: -160.582314 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -569.352080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.352080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.607687 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -171.019 Base-Backbone interact. energy: -0.009 local terms energy: -146.211314 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -566.461758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.461758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.772177 (E_RNA) where: Base-Base interactions energy: -412.771 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.122 local terms energy: -153.879137 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -51.007 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: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -560.944298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.944298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.311411 (E_RNA) where: Base-Base interactions energy: -408.804 where: short stacking energy: -165.723 Base-Backbone interact. energy: -0.002 local terms energy: -153.008907 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -550.965563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.965563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.089220 (E_RNA) where: Base-Base interactions energy: -404.436 where: short stacking energy: -158.084 Base-Backbone interact. energy: -0.012 local terms energy: -146.641583 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -45.971 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: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -529.935667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.935667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.586806 (E_RNA) where: Base-Base interactions energy: -378.307 where: short stacking energy: -146.158 Base-Backbone interact. energy: -0.099 local terms energy: -152.180619 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -43.447 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: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -536.598260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.598260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.905179 (E_RNA) where: Base-Base interactions energy: -392.740 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.055 local terms energy: -144.109920 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -46.831 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: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -466.610821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.610821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.627395 (E_RNA) where: Base-Base interactions energy: -351.981 where: short stacking energy: -121.676 Base-Backbone interact. energy: 1.722 local terms energy: -118.927692 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -434.058163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.058163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.656406 (E_RNA) where: Base-Base interactions energy: -321.331 where: short stacking energy: -127.083 Base-Backbone interact. energy: 5.109 local terms energy: -119.433841 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 1.598 (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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -429.499803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.499803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.050411 (E_RNA) where: Base-Base interactions energy: -313.762 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.729 local terms energy: -119.560138 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -35.576 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: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -578.382925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.382925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.666131 (E_RNA) where: Base-Base interactions energy: -412.845 where: short stacking energy: -165.599 Base-Backbone interact. energy: -0.661 local terms energy: -165.159410 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.809 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: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -577.512254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.512254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.769127 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -170.350 Base-Backbone interact. energy: -0.006 local terms energy: -160.898665 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.397 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -570.938915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.125781 (E_RNA) where: Base-Base interactions energy: -423.715 where: short stacking energy: -171.930 Base-Backbone interact. energy: -0.246 local terms energy: -147.164478 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -48.084 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: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -567.007963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.007963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.489637 (E_RNA) where: Base-Base interactions energy: -409.471 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.516 local terms energy: -157.502242 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -47.861 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: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -552.362398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.362398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.504878 (E_RNA) where: Base-Base interactions energy: -399.163 where: short stacking energy: -161.304 Base-Backbone interact. energy: -0.002 local terms energy: -153.340287 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -46.668 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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -533.386360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.386360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.611201 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.002 local terms energy: -140.346689 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -45.771 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: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -531.245091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.245091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.480680 (E_RNA) where: Base-Base interactions energy: -385.976 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.001 local terms energy: -145.504069 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -47.458 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: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -471.563447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.563447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.420391 (E_RNA) where: Base-Base interactions energy: -352.292 where: short stacking energy: -122.899 Base-Backbone interact. energy: 0.490 local terms energy: -120.618142 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -450.151121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.151121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.186881 (E_RNA) where: Base-Base interactions energy: -329.957 where: short stacking energy: -124.869 Base-Backbone interact. energy: -0.101 local terms energy: -123.128887 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -436.630595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.630595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.139047 (E_RNA) where: Base-Base interactions energy: -323.010 where: short stacking energy: -117.919 Base-Backbone interact. energy: -0.269 local terms energy: -117.994073 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -30.952 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -584.765397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.765397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.087365 (E_RNA) where: Base-Base interactions energy: -420.687 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.008 local terms energy: -164.392456 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.387 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: 370 Temperature: 0.950000 Total energy: -585.471299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.471299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.635801 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.000 local terms energy: -166.284691 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -36.980 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.650 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: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -571.427047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.427047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776993 (E_RNA) where: Base-Base interactions energy: -412.458 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.003 local terms energy: -159.316483 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -47.925 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: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -552.154035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.154035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.344734 (E_RNA) where: Base-Base interactions energy: -396.153 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.239 local terms energy: -155.952278 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -47.178 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: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -537.459039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.459039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.659240 (E_RNA) where: Base-Base interactions energy: -393.525 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.411 local terms energy: -144.023998 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -32.769 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -556.456104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.456104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.940630 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.012 local terms energy: -155.396611 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -49.936 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: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -538.585719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.585719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.849583 (E_RNA) where: Base-Base interactions energy: -393.921 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.124 local terms energy: -144.804553 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -45.357 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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -465.060479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.060479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.816625 (E_RNA) where: Base-Base interactions energy: -349.200 where: short stacking energy: -126.768 Base-Backbone interact. energy: 2.551 local terms energy: -120.740679 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -30.701 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -464.047928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.047928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.558455 (E_RNA) where: Base-Base interactions energy: -341.315 where: short stacking energy: -129.782 Base-Backbone interact. energy: 1.746 local terms energy: -126.418190 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -451.369101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.369101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.856117 (E_RNA) where: Base-Base interactions energy: -342.723 where: short stacking energy: -120.019 Base-Backbone interact. energy: -1.302 local terms energy: -110.831068 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -582.861945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.861945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167562 (E_RNA) where: Base-Base interactions energy: -414.515 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.390 local terms energy: -168.262783 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -33.212 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -46.848 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: 2, replica: 10 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -568.319801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.509440 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -159.617 Base-Backbone interact. energy: -0.392 local terms energy: -156.065463 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -46.526 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: 1 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -562.641220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.641220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.992806 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.001 local terms energy: -155.593840 where: bonds (distance) C4'-P energy: -29.583 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -51.351 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: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -552.651063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.651063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.935871 (E_RNA) where: Base-Base interactions energy: -390.264 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.459 local terms energy: -162.212787 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -45.346 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: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -549.473463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.473463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677114 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -150.613 Base-Backbone interact. energy: -0.001 local terms energy: -154.863194 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -544.849677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.849677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448171 (E_RNA) where: Base-Base interactions energy: -399.929 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.429 local terms energy: -145.090198 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -48.887 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: 371 Temperature: 1.200000 Total energy: -537.140909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.140909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.577026 (E_RNA) where: Base-Base interactions energy: -391.875 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.220 local terms energy: -145.481911 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -43.573 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: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -449.803423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.803423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535091 (E_RNA) where: Base-Base interactions energy: -326.362 where: short stacking energy: -113.696 Base-Backbone interact. energy: -0.110 local terms energy: -124.230757 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -445.918855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.918855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.848727 (E_RNA) where: Base-Base interactions energy: -335.274 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.183 local terms energy: -111.391620 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -30.501 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: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -463.208636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.208636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.299879 (E_RNA) where: Base-Base interactions energy: -332.556 where: short stacking energy: -123.459 Base-Backbone interact. energy: 0.846 local terms energy: -132.589483 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -34.418 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: 1, replica: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -573.264604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.264604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579471 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.981 local terms energy: -155.348000 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -47.680 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: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -574.783663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.783663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015173 (E_RNA) where: Base-Base interactions energy: -412.195 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.007 local terms energy: -163.249533 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -573.710640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.710640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.148449 (E_RNA) where: Base-Base interactions energy: -418.035 where: short stacking energy: -164.283 Base-Backbone interact. energy: -0.003 local terms energy: -156.295866 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.438 (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: 1 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -559.681801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.681801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039778 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.001 local terms energy: -153.539359 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -47.288 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: 372 Temperature: 1.100000 Total energy: -540.236278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.236278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.534222 (E_RNA) where: Base-Base interactions energy: -391.569 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.243 local terms energy: -148.722525 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -43.337 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: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -548.875324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.875324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.990903 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.002 local terms energy: -152.672270 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -44.744 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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -535.527845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.527845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.141664 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.000 local terms energy: -142.582500 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -47.065 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: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -460.952690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.952690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.114611 (E_RNA) where: Base-Base interactions energy: -336.544 where: short stacking energy: -113.294 Base-Backbone interact. energy: -0.686 local terms energy: -128.238922 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -450.926865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.926865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.498430 (E_RNA) where: Base-Base interactions energy: -332.268 where: short stacking energy: -120.751 Base-Backbone interact. energy: 0.731 local terms energy: -119.961534 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -29.192 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: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -450.121827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.121827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.473617 (E_RNA) where: Base-Base interactions energy: -326.296 where: short stacking energy: -125.137 Base-Backbone interact. energy: 2.192 local terms energy: -127.528606 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -23.903 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -571.943145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.943145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.169583 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -166.554 Base-Backbone interact. energy: -0.183 local terms energy: -153.103630 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -46.571 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: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -571.262549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.513935 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -167.443 Base-Backbone interact. energy: -0.005 local terms energy: -164.162768 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -564.393332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.393332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.608810 (E_RNA) where: Base-Base interactions energy: -406.742 where: short stacking energy: -158.772 Base-Backbone interact. energy: -0.800 local terms energy: -157.067009 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -45.539 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: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -542.416759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.416759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756288 (E_RNA) where: Base-Base interactions energy: -394.486 where: short stacking energy: -155.598 Base-Backbone interact. energy: -0.087 local terms energy: -148.184141 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -44.735 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -537.045593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.045593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.483343 (E_RNA) where: Base-Base interactions energy: -390.497 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.107 local terms energy: -146.878916 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -42.817 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: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -545.435211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.435211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.698774 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.002 local terms energy: -154.227437 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -47.819 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: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -538.359374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.359374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.459987 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -139.346 Base-Backbone interact. energy: -0.903 local terms energy: -152.989629 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.000 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: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -451.337161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.337161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.904475 (E_RNA) where: Base-Base interactions energy: -332.014 where: short stacking energy: -127.592 Base-Backbone interact. energy: 2.933 local terms energy: -128.824168 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -32.776 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -463.895749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.895749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.116521 (E_RNA) where: Base-Base interactions energy: -337.015 where: short stacking energy: -132.806 Base-Backbone interact. energy: -1.670 local terms energy: -127.431549 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -444.210039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.210039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.724288 (E_RNA) where: Base-Base interactions energy: -321.133 where: short stacking energy: -117.831 Base-Backbone interact. energy: -0.712 local terms energy: -124.879838 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -574.828587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.828587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016604 (E_RNA) where: Base-Base interactions energy: -417.726 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.002 local terms energy: -157.288083 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -50.552 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: 10 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -570.491716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.491716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.559989 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.000 local terms energy: -160.935070 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -46.581 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: 3, replica: 9 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -550.698197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.013601 (E_RNA) where: Base-Base interactions energy: -398.166 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.049 local terms energy: -152.798764 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -43.629 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: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -558.602500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.602500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.735607 (E_RNA) where: Base-Base interactions energy: -409.374 where: short stacking energy: -163.773 Base-Backbone interact. energy: -0.001 local terms energy: -149.757989 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -544.040064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.040064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.192833 (E_RNA) where: Base-Base interactions energy: -389.554 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.099 local terms energy: -154.540681 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -48.325 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: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -519.767004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.767004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.972902 (E_RNA) where: Base-Base interactions energy: -377.285 where: short stacking energy: -142.642 Base-Backbone interact. energy: -0.164 local terms energy: -143.795347 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -40.778 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -529.228716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.534664 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -145.869 Base-Backbone interact. energy: -0.249 local terms energy: -142.584751 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -43.159 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: 8 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -455.461215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.461215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.962521 (E_RNA) where: Base-Base interactions energy: -335.588 where: short stacking energy: -133.306 Base-Backbone interact. energy: 2.701 local terms energy: -125.075619 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.403 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -461.223869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.223869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.795301 (E_RNA) where: Base-Base interactions energy: -345.708 where: short stacking energy: -135.593 Base-Backbone interact. energy: -0.334 local terms energy: -115.753619 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -36.281 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: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -446.596321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.596321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.285627 (E_RNA) where: Base-Base interactions energy: -339.572 where: short stacking energy: -124.139 Base-Backbone interact. energy: 4.337 local terms energy: -112.050597 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -30.785 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -587.705177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.705177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.814983 (E_RNA) where: Base-Base interactions energy: -423.549 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.002 local terms energy: -165.945148 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -565.684605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.684605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.794725 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -164.280 Base-Backbone interact. energy: -0.241 local terms energy: -152.736989 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -49.314 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: 9 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -554.042270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.642982 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.045 local terms energy: -153.023708 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -554.920017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.920017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.132305 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -150.467 Base-Backbone interact. energy: -0.000 local terms energy: -160.699943 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -32.807 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -554.851742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.851742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.228133 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.087 local terms energy: -154.035072 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.908 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: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -535.675074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.675074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.871721 (E_RNA) where: Base-Base interactions energy: -387.309 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.002 local terms energy: -148.560840 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -47.723 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: 375 Temperature: 1.200000 Total energy: -518.406612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.406612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.992893 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -144.133 Base-Backbone interact. energy: -0.045 local terms energy: -142.501542 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -456.459036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.459036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.020868 (E_RNA) where: Base-Base interactions energy: -348.376 where: short stacking energy: -129.398 Base-Backbone interact. energy: 1.842 local terms energy: -110.487307 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -32.632 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: 9, replica: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -477.064282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.064282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.203216 (E_RNA) where: Base-Base interactions energy: -345.006 where: short stacking energy: -130.122 Base-Backbone interact. energy: 3.315 local terms energy: -136.512547 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -36.995 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: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -464.523565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.523565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.669704 (E_RNA) where: Base-Base interactions energy: -341.581 where: short stacking energy: -131.928 Base-Backbone interact. energy: 1.698 local terms energy: -125.786291 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -33.999 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: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -580.398452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.398452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.596964 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.001 local terms energy: -155.118331 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.187 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: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -569.330074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.330074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.724416 (E_RNA) where: Base-Base interactions energy: -408.934 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.106 local terms energy: -160.684966 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.694 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -562.841281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.841281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.296626 (E_RNA) where: Base-Base interactions energy: -408.500 where: short stacking energy: -155.681 Base-Backbone interact. energy: -0.001 local terms energy: -155.467847 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -546.685291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.685291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.875207 (E_RNA) where: Base-Base interactions energy: -394.063 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.106 local terms energy: -152.705835 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -46.600 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: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -546.086842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.086842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.344038 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.024 local terms energy: -150.396929 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -47.777 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -537.440752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.440752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.037094 (E_RNA) where: Base-Base interactions energy: -394.279 where: short stacking energy: -148.695 Base-Backbone interact. energy: 1.865 local terms energy: -146.645994 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -535.268227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.268227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.019343 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.040 local terms energy: -144.620239 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -47.027 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: 8, replica: 8 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -468.783507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.783507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.358510 (E_RNA) where: Base-Base interactions energy: -341.878 where: short stacking energy: -121.491 Base-Backbone interact. energy: 3.477 local terms energy: -130.957572 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -29.477 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: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -457.245672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.245672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.196175 (E_RNA) where: Base-Base interactions energy: -340.056 where: short stacking energy: -129.899 Base-Backbone interact. energy: 3.569 local terms energy: -121.709184 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -31.991 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: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -452.533216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.533216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.027083 (E_RNA) where: Base-Base interactions energy: -339.381 where: short stacking energy: -128.286 Base-Backbone interact. energy: 1.207 local terms energy: -120.659691 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -582.970529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.970529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.027495 (E_RNA) where: Base-Base interactions energy: -423.520 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.002 local terms energy: -159.505279 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -48.270 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -575.436563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.436563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.490162 (E_RNA) where: Base-Base interactions energy: -424.681 where: short stacking energy: -172.646 Base-Backbone interact. energy: -0.005 local terms energy: -150.804432 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -569.097039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.097039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.393045 (E_RNA) where: Base-Base interactions energy: -407.405 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.149 local terms energy: -161.839372 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -51.206 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -555.488376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.488376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895973 (E_RNA) where: Base-Base interactions energy: -398.633 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.001 local terms energy: -157.262115 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -46.092 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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -546.809452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.809452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.208199 (E_RNA) where: Base-Base interactions energy: -395.991 where: short stacking energy: -159.868 Base-Backbone interact. energy: -0.586 local terms energy: -150.631797 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -47.321 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: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -541.339031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.339031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.017899 (E_RNA) where: Base-Base interactions energy: -398.430 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.009 local terms energy: -143.578631 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -46.804 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: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -530.669746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.669746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.874815 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.110 local terms energy: -147.309933 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -47.014 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -462.303867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.303867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.184525 (E_RNA) where: Base-Base interactions energy: -339.154 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.495 local terms energy: -123.536065 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -34.430 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -437.230916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.230916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.231541 (E_RNA) where: Base-Base interactions energy: -309.932 where: short stacking energy: -105.046 Base-Backbone interact. energy: -0.500 local terms energy: -128.948931 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -29.845 Dist. restrs. and SS energy: 2.001 (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: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -460.731349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.731349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.544292 (E_RNA) where: Base-Base interactions energy: -343.368 where: short stacking energy: -130.131 Base-Backbone interact. energy: 1.131 local terms energy: -119.555776 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -576.939150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.939150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171757 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -170.459 Base-Backbone interact. energy: -0.001 local terms energy: -158.023967 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -48.733 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: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -573.454734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.454734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.594055 (E_RNA) where: Base-Base interactions energy: -412.124 where: short stacking energy: -162.002 Base-Backbone interact. energy: 0.380 local terms energy: -161.849358 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.552 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: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -573.492416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.492416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.233012 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -167.993 Base-Backbone interact. energy: -0.590 local terms energy: -164.757328 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -51.614 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: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -551.910149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.910149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.038778 (E_RNA) where: Base-Base interactions energy: -398.541 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.051 local terms energy: -153.446673 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -44.438 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: 378 Temperature: 1.100000 Total energy: -543.352438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.352438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.569957 (E_RNA) where: Base-Base interactions energy: -397.758 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.002 local terms energy: -145.810003 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -46.320 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -540.418449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.418449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.294367 (E_RNA) where: Base-Base interactions energy: -403.260 where: short stacking energy: -152.613 Base-Backbone interact. energy: -0.126 local terms energy: -137.908712 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -48.389 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: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -483.385298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.385298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.274024 (E_RNA) where: Base-Base interactions energy: -341.789 where: short stacking energy: -132.992 Base-Backbone interact. energy: -0.157 local terms energy: -143.327518 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -526.100444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.100444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.464867 (E_RNA) where: Base-Base interactions energy: -384.825 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.013 local terms energy: -141.627346 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -45.902 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: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -457.768701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.768701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.877005 (E_RNA) where: Base-Base interactions energy: -344.442 where: short stacking energy: -132.159 Base-Backbone interact. energy: 2.481 local terms energy: -117.555266 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -436.943313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.943313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.512857 (E_RNA) where: Base-Base interactions energy: -318.892 where: short stacking energy: -120.856 Base-Backbone interact. energy: 2.967 local terms energy: -122.677878 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -581.245046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.245046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.364896 (E_RNA) where: Base-Base interactions energy: -419.686 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.528 local terms energy: -161.150628 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -49.188 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: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -565.156558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.156558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.326825 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.000 local terms energy: -162.227133 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -42.621 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: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -558.586302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.586302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.065827 (E_RNA) where: Base-Base interactions energy: -401.920 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.007 local terms energy: -157.138939 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -49.955 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: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -559.104401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617832 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.001 local terms energy: -157.364804 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -44.478 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: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -555.936040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.936040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.257451 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.012 local terms energy: -153.413030 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -52.066 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -550.166417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.166417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.258294 (E_RNA) where: Base-Base interactions energy: -397.983 where: short stacking energy: -153.777 Base-Backbone interact. energy: -0.300 local terms energy: -151.975417 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.638 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: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -482.295599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.295599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.116436 (E_RNA) where: Base-Base interactions energy: -362.533 where: short stacking energy: -141.200 Base-Backbone interact. energy: 7.330 local terms energy: -127.913668 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -36.974 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -525.612677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.612677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113181 (E_RNA) where: Base-Base interactions energy: -388.514 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.002 local terms energy: -137.596772 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -43.608 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: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -475.269808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.269808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.452573 (E_RNA) where: Base-Base interactions energy: -348.060 where: short stacking energy: -141.571 Base-Backbone interact. energy: 0.827 local terms energy: -130.519623 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -463.738167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.738167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.968814 (E_RNA) where: Base-Base interactions energy: -338.610 where: short stacking energy: -125.522 Base-Backbone interact. energy: -0.656 local terms energy: -126.675692 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -571.810097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.810097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863414 (E_RNA) where: Base-Base interactions energy: -417.068 where: short stacking energy: -165.144 Base-Backbone interact. energy: -0.167 local terms energy: -154.628396 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -48.117 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: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -570.404155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.404155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.841127 (E_RNA) where: Base-Base interactions energy: -413.970 where: short stacking energy: -168.609 Base-Backbone interact. energy: -0.001 local terms energy: -156.870643 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -49.435 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: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -560.658898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.912244 (E_RNA) where: Base-Base interactions energy: -401.078 where: short stacking energy: -157.605 Base-Backbone interact. energy: 1.402 local terms energy: -161.235759 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -46.834 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: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -556.417175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.417175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.526522 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.402 local terms energy: -161.100669 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -552.195479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.195479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.326900 (E_RNA) where: Base-Base interactions energy: -407.515 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.502 local terms energy: -144.309348 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -48.173 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: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -546.487273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.487273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.725850 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -157.299 Base-Backbone interact. energy: -0.016 local terms energy: -144.137645 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -46.768 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: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -523.535223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.535223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.934401 (E_RNA) where: Base-Base interactions energy: -367.338 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.638 local terms energy: -155.958057 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -44.948 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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -473.104883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.104883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.635052 (E_RNA) where: Base-Base interactions energy: -345.320 where: short stacking energy: -131.077 Base-Backbone interact. energy: 0.968 local terms energy: -130.283416 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -455.769059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.769059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.009582 (E_RNA) where: Base-Base interactions energy: -345.377 where: short stacking energy: -135.638 Base-Backbone interact. energy: 5.557 local terms energy: -121.045213 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -451.162916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.162916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.080370 (E_RNA) where: Base-Base interactions energy: -343.000 where: short stacking energy: -128.232 Base-Backbone interact. energy: -0.324 local terms energy: -110.798034 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -30.246 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -583.666047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.666047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.988787 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.005 local terms energy: -169.968709 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -50.891 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -568.570433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.570433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.136016 (E_RNA) where: Base-Base interactions energy: -402.456 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.026 local terms energy: -166.654452 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -48.162 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: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -551.476925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.476925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.951364 (E_RNA) where: Base-Base interactions energy: -396.005 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.001 local terms energy: -155.944884 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -44.458 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -564.840312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.840312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.229454 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.216 local terms energy: -157.171057 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -21.338 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.292 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: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -546.973773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.973773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.262063 (E_RNA) where: Base-Base interactions energy: -400.130 where: short stacking energy: -152.527 Base-Backbone interact. energy: -0.002 local terms energy: -147.129836 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -47.707 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: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -541.385811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.385811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.944492 (E_RNA) where: Base-Base interactions energy: -398.039 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.001 local terms energy: -143.904582 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -45.037 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: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -547.772064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.772064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.076233 (E_RNA) where: Base-Base interactions energy: -401.381 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.658 local terms energy: -146.037505 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -43.599 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: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -449.588289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.588289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.845161 (E_RNA) where: Base-Base interactions energy: -329.847 where: short stacking energy: -112.868 Base-Backbone interact. energy: 0.966 local terms energy: -124.671624 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 3.257 (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: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -450.755389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.755389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.263073 (E_RNA) where: Base-Base interactions energy: -328.618 where: short stacking energy: -125.061 Base-Backbone interact. energy: 1.565 local terms energy: -125.210731 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -33.503 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: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -460.769166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.769166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.712840 (E_RNA) where: Base-Base interactions energy: -337.309 where: short stacking energy: -133.143 Base-Backbone interact. energy: 1.317 local terms energy: -126.720867 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: 1.944 (S_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: 382 Temperature: 0.900000 Total energy: -581.440386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.440386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.478232 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -169.807 Base-Backbone interact. energy: -0.576 local terms energy: -156.991357 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -576.686555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.967964 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.056 local terms energy: -157.296263 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -573.971298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.971298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146826 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.001 local terms energy: -157.633082 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -49.997 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: 382 Temperature: 1.050000 Total energy: -550.789915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.789915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.920187 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.001 local terms energy: -149.120249 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -43.666 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: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -553.356067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.356067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.760933 (E_RNA) where: Base-Base interactions energy: -404.156 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.000 local terms energy: -149.604076 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -51.736 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: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -545.738329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.738329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.382290 (E_RNA) where: Base-Base interactions energy: -396.696 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.239 local terms energy: -149.446811 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -48.097 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: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -522.982956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.982956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.088723 (E_RNA) where: Base-Base interactions energy: -372.153 where: short stacking energy: -141.276 Base-Backbone interact. energy: 1.069 local terms energy: -152.290887 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -45.466 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -458.343974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.343974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.085440 (E_RNA) where: Base-Base interactions energy: -341.748 where: short stacking energy: -126.577 Base-Backbone interact. energy: 2.362 local terms energy: -122.699141 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -474.339879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.339879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.679843 (E_RNA) where: Base-Base interactions energy: -350.497 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.021 local terms energy: -125.462753 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -450.526816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.526816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.578960 (E_RNA) where: Base-Base interactions energy: -325.102 where: short stacking energy: -116.644 Base-Backbone interact. energy: 0.055 local terms energy: -127.532891 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -30.383 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -571.724429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.724429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.014749 (E_RNA) where: Base-Base interactions energy: -405.348 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.001 local terms energy: -166.665922 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.891 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: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -567.496285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.663074 (E_RNA) where: Base-Base interactions energy: -409.500 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.084 local terms energy: -158.078676 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -50.119 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -565.322541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.322541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.903363 (E_RNA) where: Base-Base interactions energy: -404.842 where: short stacking energy: -158.045 Base-Backbone interact. energy: -0.590 local terms energy: -160.471479 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -46.189 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: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -565.293284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.293284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.513326 (E_RNA) where: Base-Base interactions energy: -409.761 where: short stacking energy: -159.211 Base-Backbone interact. energy: -0.001 local terms energy: -155.750487 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -47.483 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: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -536.366091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.366091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.783076 (E_RNA) where: Base-Base interactions energy: -391.489 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.002 local terms energy: -145.292152 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.373 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: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -538.208639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.208639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.622285 (E_RNA) where: Base-Base interactions energy: -405.495 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.157 local terms energy: -133.477231 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -529.845907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.080077 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.525 local terms energy: -136.108805 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -495.800060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.800060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.631600 (E_RNA) where: Base-Base interactions energy: -361.394 where: short stacking energy: -137.508 Base-Backbone interact. energy: 0.002 local terms energy: -135.239407 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -35.723 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: 8 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -455.248459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.248459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.524452 (E_RNA) where: Base-Base interactions energy: -331.015 where: short stacking energy: -119.322 Base-Backbone interact. energy: 0.764 local terms energy: -126.291468 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -457.671195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.671195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.086745 (E_RNA) where: Base-Base interactions energy: -333.139 where: short stacking energy: -119.402 Base-Backbone interact. energy: 1.441 local terms energy: -128.388471 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 2.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -579.809693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.809693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.943785 (E_RNA) where: Base-Base interactions energy: -419.604 where: short stacking energy: -163.154 Base-Backbone interact. energy: -0.248 local terms energy: -160.092714 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -47.814 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: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -569.740499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.957223 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.041 local terms energy: -155.459462 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -47.634 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: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -569.516285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.516285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.670180 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.001 local terms energy: -157.917778 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -562.765975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.765975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.096006 (E_RNA) where: Base-Base interactions energy: -412.650 where: short stacking energy: -161.815 Base-Backbone interact. energy: -0.299 local terms energy: -150.146731 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -49.233 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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -549.542369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.542369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.630488 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.002 local terms energy: -141.973767 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -45.215 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -544.408089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.408089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.534850 (E_RNA) where: Base-Base interactions energy: -389.901 where: short stacking energy: -152.469 Base-Backbone interact. energy: -0.661 local terms energy: -153.973002 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -47.485 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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -530.959969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.959969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442200 (E_RNA) where: Base-Base interactions energy: -390.266 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.005 local terms energy: -141.171869 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -48.586 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: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -491.703793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.703793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.990372 (E_RNA) where: Base-Base interactions energy: -370.308 where: short stacking energy: -140.511 Base-Backbone interact. energy: 4.941 local terms energy: -128.241441 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -449.817830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.817830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.117492 (E_RNA) where: Base-Base interactions energy: -334.842 where: short stacking energy: -122.678 Base-Backbone interact. energy: -0.791 local terms energy: -116.483681 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 2.300 (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: 384 Temperature: 1.350000 Total energy: -441.199842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.199842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.518192 (E_RNA) where: Base-Base interactions energy: -323.272 where: short stacking energy: -117.636 Base-Backbone interact. energy: 2.629 local terms energy: -121.875071 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -29.797 Dist. restrs. and SS energy: 1.318 (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: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -572.609119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.609119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873432 (E_RNA) where: Base-Base interactions energy: -410.956 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.213 local terms energy: -161.704299 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -49.867 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: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -575.047985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.047985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.315068 (E_RNA) where: Base-Base interactions energy: -421.908 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.001 local terms energy: -153.406106 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -46.731 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: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -559.691756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.691756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090557 (E_RNA) where: Base-Base interactions energy: -410.845 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.123 local terms energy: -149.122661 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -47.224 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: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -555.658148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.658148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.050071 (E_RNA) where: Base-Base interactions energy: -411.292 where: short stacking energy: -169.329 Base-Backbone interact. energy: -0.212 local terms energy: -144.545581 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -48.676 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: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -534.520232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.520232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354517 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.013 local terms energy: -139.704204 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -45.570 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: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -549.125353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.293347 (E_RNA) where: Base-Base interactions energy: -401.583 where: short stacking energy: -151.197 Base-Backbone interact. energy: -0.280 local terms energy: -147.430558 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -51.294 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: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -511.971864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.971864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.506449 (E_RNA) where: Base-Base interactions energy: -375.854 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.049 local terms energy: -137.236307 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -47.422 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -486.436678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.436678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.391431 (E_RNA) where: Base-Base interactions energy: -364.443 where: short stacking energy: -136.531 Base-Backbone interact. energy: 0.736 local terms energy: -123.684474 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -33.809 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: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -490.756434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.756434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.079738 (E_RNA) where: Base-Base interactions energy: -374.539 where: short stacking energy: -136.794 Base-Backbone interact. energy: 0.484 local terms energy: -117.903404 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -449.999445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.999445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.631442 (E_RNA) where: Base-Base interactions energy: -325.373 where: short stacking energy: -116.600 Base-Backbone interact. energy: -0.872 local terms energy: -125.568238 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -582.013254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.013254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.059898 (E_RNA) where: Base-Base interactions energy: -416.152 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.101 local terms energy: -165.807054 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.646 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -569.786712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.786712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.920730 (E_RNA) where: Base-Base interactions energy: -400.307 where: short stacking energy: -160.385 Base-Backbone interact. energy: -0.001 local terms energy: -169.613022 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -46.881 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: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -561.876009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.876009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.059039 (E_RNA) where: Base-Base interactions energy: -415.293 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.004 local terms energy: -146.761742 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -48.361 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: 386 Temperature: 1.050000 Total energy: -563.975320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.089283 (E_RNA) where: Base-Base interactions energy: -399.273 where: short stacking energy: -156.652 Base-Backbone interact. energy: -0.344 local terms energy: -164.472059 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -47.740 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: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -547.361175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.361175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.694934 (E_RNA) where: Base-Base interactions energy: -406.362 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.004 local terms energy: -141.328561 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.070 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: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -535.665364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.665364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174083 (E_RNA) where: Base-Base interactions energy: -392.618 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.008 local terms energy: -143.547281 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -42.606 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: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -470.480547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.480547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.500668 (E_RNA) where: Base-Base interactions energy: -347.357 where: short stacking energy: -122.063 Base-Backbone interact. energy: 0.844 local terms energy: -124.987346 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -30.633 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -514.539693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.539693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.981711 (E_RNA) where: Base-Base interactions energy: -378.565 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.580 local terms energy: -137.176517 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -485.597279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.597279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.044022 (E_RNA) where: Base-Base interactions energy: -351.904 where: short stacking energy: -135.223 Base-Backbone interact. energy: 0.175 local terms energy: -135.314992 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 1.447 (S_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: 386 Temperature: 1.350000 Total energy: -444.664994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.664994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.170354 (E_RNA) where: Base-Base interactions energy: -333.805 where: short stacking energy: -125.741 Base-Backbone interact. energy: 0.452 local terms energy: -111.817500 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -29.030 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: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -580.250577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.250577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.344745 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.042 local terms energy: -166.742907 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -36.038 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -563.932673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.932673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052919 (E_RNA) where: Base-Base interactions energy: -412.395 where: short stacking energy: -160.577 Base-Backbone interact. energy: -0.011 local terms energy: -152.880894 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -573.366979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.440216 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.000 local terms energy: -154.615134 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.294 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -559.639075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.639075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.734263 (E_RNA) where: Base-Base interactions energy: -406.589 where: short stacking energy: -161.511 Base-Backbone interact. energy: 0.275 local terms energy: -153.420437 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -49.975 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: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -546.827887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.827887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403237 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.000 local terms energy: -144.605314 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -48.113 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: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -543.537507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.537507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.698296 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.441 local terms energy: -144.979468 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -44.746 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: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -476.350044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.350044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.588936 (E_RNA) where: Base-Base interactions energy: -348.501 where: short stacking energy: -139.655 Base-Backbone interact. energy: -0.616 local terms energy: -130.472237 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -496.707654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.707654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.001578 (E_RNA) where: Base-Base interactions energy: -363.701 where: short stacking energy: -129.654 Base-Backbone interact. energy: -0.020 local terms energy: -133.280843 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -36.695 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: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -514.600925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.600925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.042669 (E_RNA) where: Base-Base interactions energy: -372.785 where: short stacking energy: -138.930 Base-Backbone interact. energy: -0.421 local terms energy: -141.913922 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -433.475935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.475935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.302339 (E_RNA) where: Base-Base interactions energy: -327.427 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.565 local terms energy: -107.310287 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 1.826 (S_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: -589.174920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.174920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.260349 (E_RNA) where: Base-Base interactions energy: -426.929 where: short stacking energy: -172.441 Base-Backbone interact. energy: -0.217 local terms energy: -162.114892 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -51.204 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: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -574.046353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.046353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.229517 (E_RNA) where: Base-Base interactions energy: -407.745 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.000 local terms energy: -166.901763 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -27.989 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.183 (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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -565.737989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.737989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.957472 (E_RNA) where: Base-Base interactions energy: -402.302 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.001 local terms energy: -164.225182 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -562.596487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.731505 (E_RNA) where: Base-Base interactions energy: -413.846 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.002 local terms energy: -148.883603 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -48.257 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: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -539.238054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.238054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.337648 (E_RNA) where: Base-Base interactions energy: -393.257 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.051 local terms energy: -146.029634 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -44.164 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: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -552.492994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.492994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.593292 (E_RNA) where: Base-Base interactions energy: -397.446 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.240 local terms energy: -154.907757 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -49.069 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: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -509.386666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.386666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.736294 (E_RNA) where: Base-Base interactions energy: -373.008 where: short stacking energy: -137.642 Base-Backbone interact. energy: -0.276 local terms energy: -136.598757 where: bonds (distance) C4'-P energy: -26.365 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -454.676116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.676116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.140934 (E_RNA) where: Base-Base interactions energy: -325.054 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.045 local terms energy: -132.042064 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -511.127565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.127565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.389276 (E_RNA) where: Base-Base interactions energy: -369.599 where: short stacking energy: -137.057 Base-Backbone interact. energy: -0.054 local terms energy: -141.736347 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -40.288 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: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -444.865092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.865092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.250060 (E_RNA) where: Base-Base interactions energy: -336.197 where: short stacking energy: -120.846 Base-Backbone interact. energy: 0.042 local terms energy: -110.095597 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -574.921062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.921062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.195654 (E_RNA) where: Base-Base interactions energy: -422.559 where: short stacking energy: -165.394 Base-Backbone interact. energy: -0.041 local terms energy: -154.035195 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -564.416304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.416304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.873332 (E_RNA) where: Base-Base interactions energy: -401.921 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.002 local terms energy: -162.950487 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -47.690 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: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -551.320514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.320514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.611872 (E_RNA) where: Base-Base interactions energy: -403.137 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.512 local terms energy: -149.053552 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -44.011 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -538.701462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.701462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.930441 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.014 local terms energy: -150.086254 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -46.381 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: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -551.080307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.080307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.243355 (E_RNA) where: Base-Base interactions energy: -389.569 where: short stacking energy: -153.317 Base-Backbone interact. energy: -0.452 local terms energy: -161.350318 where: bonds (distance) C4'-P energy: -33.841 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.163 (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: 389 Temperature: 1.150000 Total energy: -545.563855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.563855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.884597 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.043 local terms energy: -155.238803 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -45.685 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: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -518.140241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.140241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.558141 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -136.877 Base-Backbone interact. energy: -0.361 local terms energy: -137.958163 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -517.153888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.153888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.476744 (E_RNA) where: Base-Base interactions energy: -373.327 where: short stacking energy: -142.453 Base-Backbone interact. energy: -0.125 local terms energy: -144.515576 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -450.830285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.830285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.765991 (E_RNA) where: Base-Base interactions energy: -330.644 where: short stacking energy: -121.715 Base-Backbone interact. energy: 1.201 local terms energy: -123.323670 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 1.936 (S_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: -452.177560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.177560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.687670 (E_RNA) where: Base-Base interactions energy: -332.041 where: short stacking energy: -128.065 Base-Backbone interact. energy: -0.124 local terms energy: -121.522750 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -33.457 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: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -572.473461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568599 (E_RNA) where: Base-Base interactions energy: -418.432 where: short stacking energy: -163.710 Base-Backbone interact. energy: -0.017 local terms energy: -154.119619 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.947 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: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -577.002419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.029517 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -162.868 Base-Backbone interact. energy: -0.293 local terms energy: -164.732447 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -553.907927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.907927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.233337 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -161.240 Base-Backbone interact. energy: -0.014 local terms energy: -151.954435 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -44.312 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: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -553.428780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.428780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.591141 (E_RNA) where: Base-Base interactions energy: -393.466 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.282 local terms energy: -159.842631 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -48.314 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: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -546.603962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.603962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.998775 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.001 local terms energy: -146.558400 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -45.142 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: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -543.010912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.010912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.111219 (E_RNA) where: Base-Base interactions energy: -389.511 where: short stacking energy: -152.417 Base-Backbone interact. energy: -0.647 local terms energy: -152.952436 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -43.332 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -513.371879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.371879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.067379 (E_RNA) where: Base-Base interactions energy: -369.801 where: short stacking energy: -146.362 Base-Backbone interact. energy: 0.915 local terms energy: -145.180616 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -44.096 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: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -492.191957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.191957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.424830 (E_RNA) where: Base-Base interactions energy: -365.542 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.078 local terms energy: -126.805345 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -37.545 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: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -471.907306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.907306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.159446 (E_RNA) where: Base-Base interactions energy: -356.296 where: short stacking energy: -134.901 Base-Backbone interact. energy: 0.338 local terms energy: -117.315306 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -430.843061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.843061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.580446 (E_RNA) where: Base-Base interactions energy: -305.387 where: short stacking energy: -116.793 Base-Backbone interact. energy: 1.630 local terms energy: -129.822939 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -31.162 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -578.386816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.386816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564393 (E_RNA) where: Base-Base interactions energy: -423.508 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.002 local terms energy: -155.054753 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -46.677 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: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -568.695280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.695280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.070766 (E_RNA) where: Base-Base interactions energy: -410.011 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.788 local terms energy: -158.710331 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.375 (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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -554.842094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.842094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058337 (E_RNA) where: Base-Base interactions energy: -401.485 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.193 local terms energy: -153.380628 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -46.892 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: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -556.387969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.387969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.802674 (E_RNA) where: Base-Base interactions energy: -395.041 where: short stacking energy: -154.016 Base-Backbone interact. energy: -0.085 local terms energy: -161.676673 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -44.941 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: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -545.465974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.725107 (E_RNA) where: Base-Base interactions energy: -394.483 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.293 local terms energy: -150.948929 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -47.967 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: 5 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -538.279368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.279368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.893896 (E_RNA) where: Base-Base interactions energy: -389.219 where: short stacking energy: -157.047 Base-Backbone interact. energy: -0.010 local terms energy: -150.554498 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.615 (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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -548.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.011719 (E_RNA) where: Base-Base interactions energy: -398.450 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.009 local terms energy: -150.552715 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -46.431 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -477.193244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.193244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.804985 (E_RNA) where: Base-Base interactions energy: -360.926 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.455 local terms energy: -118.102040 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -469.902746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.902746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.318666 (E_RNA) where: Base-Base interactions energy: -337.022 where: short stacking energy: -126.039 Base-Backbone interact. energy: -0.289 local terms energy: -134.614305 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -425.759338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.759338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.134025 (E_RNA) where: Base-Base interactions energy: -328.835 where: short stacking energy: -123.941 Base-Backbone interact. energy: -0.134 local terms energy: -100.165384 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 3.375 (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: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -582.436508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.436508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.820566 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.009 local terms energy: -165.201606 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -565.158694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.158694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.553716 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.007 local terms energy: -162.161775 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -45.690 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: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -561.100166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.100166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.182878 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.003 local terms energy: -151.891071 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -46.371 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: 392 Temperature: 1.050000 Total energy: -554.879924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.879924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.212712 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -161.069 Base-Backbone interact. energy: -0.003 local terms energy: -146.741934 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -47.256 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: 5 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -548.193560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.193560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.303913 (E_RNA) where: Base-Base interactions energy: -402.104 where: short stacking energy: -151.754 Base-Backbone interact. energy: -0.003 local terms energy: -146.437558 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -549.725105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.725105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.834104 (E_RNA) where: Base-Base interactions energy: -403.481 where: short stacking energy: -157.827 Base-Backbone interact. energy: -0.002 local terms energy: -147.766790 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -490.281358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.281358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.458523 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -142.304 Base-Backbone interact. energy: 0.074 local terms energy: -131.026062 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -526.078463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.078463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.313782 (E_RNA) where: Base-Base interactions energy: -380.713 where: short stacking energy: -143.764 Base-Backbone interact. energy: -0.012 local terms energy: -145.589396 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -46.748 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: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -481.938081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.938081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.811057 (E_RNA) where: Base-Base interactions energy: -357.733 where: short stacking energy: -134.701 Base-Backbone interact. energy: 0.756 local terms energy: -126.752925 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -434.604763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.604763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.889436 (E_RNA) where: Base-Base interactions energy: -319.601 where: short stacking energy: -126.193 Base-Backbone interact. energy: -0.249 local terms energy: -121.040187 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -586.904765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.965416 (E_RNA) where: Base-Base interactions energy: -423.764 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.023 local terms energy: -163.178100 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -51.190 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: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -577.655607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.655607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.765344 (E_RNA) where: Base-Base interactions energy: -414.184 where: short stacking energy: -160.198 Base-Backbone interact. energy: -0.241 local terms energy: -163.340417 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -45.211 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: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -561.493510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.493510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.637889 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.021 local terms energy: -152.226376 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -43.678 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: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -555.987300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.987300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.471229 (E_RNA) where: Base-Base interactions energy: -403.645 where: short stacking energy: -156.189 Base-Backbone interact. energy: 0.075 local terms energy: -152.901741 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -44.933 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: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -539.096912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.096912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.285210 (E_RNA) where: Base-Base interactions energy: -396.905 where: short stacking energy: -156.527 Base-Backbone interact. energy: -0.245 local terms energy: -142.135339 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -47.195 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -543.832942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.832942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.005410 (E_RNA) where: Base-Base interactions energy: -393.782 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.161 local terms energy: -150.062146 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -49.463 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -500.563552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.563552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.461892 (E_RNA) where: Base-Base interactions energy: -354.384 where: short stacking energy: -131.819 Base-Backbone interact. energy: -0.735 local terms energy: -146.834850 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -492.325441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.325441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.858246 (E_RNA) where: Base-Base interactions energy: -361.248 where: short stacking energy: -132.017 Base-Backbone interact. energy: 0.131 local terms energy: -131.741468 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -37.945 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: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -514.931067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.931067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.597064 (E_RNA) where: Base-Base interactions energy: -382.518 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.003 local terms energy: -133.076146 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -42.440 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: 393 Temperature: 1.350000 Total energy: -435.352921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.352921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.482160 (E_RNA) where: Base-Base interactions energy: -327.630 where: short stacking energy: -121.884 Base-Backbone interact. energy: -0.355 local terms energy: -112.497088 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -586.132181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.132181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285745 (E_RNA) where: Base-Base interactions energy: -416.587 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.000 local terms energy: -169.698303 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.685 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: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -567.827587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.827587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.265304 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.910 local terms energy: -158.857162 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -47.657 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -561.210214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.210214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.392097 (E_RNA) where: Base-Base interactions energy: -411.992 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.291 local terms energy: -149.388107 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -557.868280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.868280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.139718 (E_RNA) where: Base-Base interactions energy: -402.448 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.008 local terms energy: -157.559641 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -555.412835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.412835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.646603 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.001 local terms energy: -158.271433 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.636 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -551.169159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.169159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.866763 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.239 local terms energy: -146.876929 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -47.985 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: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -500.711971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.711971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.889621 (E_RNA) where: Base-Base interactions energy: -367.408 where: short stacking energy: -141.162 Base-Backbone interact. energy: 2.825 local terms energy: -136.306685 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -38.271 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: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -466.408418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.408418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.681260 (E_RNA) where: Base-Base interactions energy: -335.893 where: short stacking energy: -126.128 Base-Backbone interact. energy: -1.019 local terms energy: -132.768960 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -518.201694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.201694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.723516 (E_RNA) where: Base-Base interactions energy: -383.066 where: short stacking energy: -150.576 Base-Backbone interact. energy: -0.019 local terms energy: -135.638067 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -45.095 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: 394 Temperature: 1.350000 Total energy: -428.262528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.262528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.362038 (E_RNA) where: Base-Base interactions energy: -328.574 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.180 local terms energy: -104.608571 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 5.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -582.839464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.839464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.138423 (E_RNA) where: Base-Base interactions energy: -419.377 where: short stacking energy: -168.019 Base-Backbone interact. energy: -0.042 local terms energy: -163.720283 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.624 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: 5 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -566.276812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.276812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.460849 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.171 local terms energy: -156.928020 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -47.003 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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -563.247288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.247288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.450755 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.001 local terms energy: -158.755577 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -48.912 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: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -555.477130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.477130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.628466 (E_RNA) where: Base-Base interactions energy: -404.308 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.711 local terms energy: -150.610225 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -43.644 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: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -550.228237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.228237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.763732 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.168 local terms energy: -155.240375 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.119 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: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -538.753453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.753453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.149690 (E_RNA) where: Base-Base interactions energy: -384.966 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.302 local terms energy: -154.096980 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -485.538151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.538151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.337686 (E_RNA) where: Base-Base interactions energy: -341.466 where: short stacking energy: -131.534 Base-Backbone interact. energy: -0.174 local terms energy: -144.698102 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -39.656 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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -513.871953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.871953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.019354 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -144.350 Base-Backbone interact. energy: -0.306 local terms energy: -132.727498 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -43.667 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -459.802755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.802755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.949500 (E_RNA) where: Base-Base interactions energy: -348.431 where: short stacking energy: -126.435 Base-Backbone interact. energy: 1.519 local terms energy: -115.037534 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -34.666 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -437.148838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.148838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.592030 (E_RNA) where: Base-Base interactions energy: -336.173 where: short stacking energy: -123.900 Base-Backbone interact. energy: -0.293 local terms energy: -104.125632 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -596.824612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.824612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.999251 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -173.062 Base-Backbone interact. energy: -0.238 local terms energy: -173.201886 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -51.711 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -563.314218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.314218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411015 (E_RNA) where: Base-Base interactions energy: -408.009 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.027 local terms energy: -155.374673 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -27.230 tors. eta vs tors. theta energy: -48.212 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: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -560.391934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.391934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.562972 (E_RNA) where: Base-Base interactions energy: -401.974 where: short stacking energy: -155.002 Base-Backbone interact. energy: -1.265 local terms energy: -157.324283 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -47.977 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -548.658435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.658435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.934924 (E_RNA) where: Base-Base interactions energy: -399.255 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.003 local terms energy: -149.937711 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -539.873915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.873915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.161387 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.126 local terms energy: -142.953256 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.287 (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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -547.537979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.019610 (E_RNA) where: Base-Base interactions energy: -389.309 where: short stacking energy: -151.031 Base-Backbone interact. energy: 0.036 local terms energy: -158.746529 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -46.735 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -515.124560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.124560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.412100 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -143.381 Base-Backbone interact. energy: -0.133 local terms energy: -139.857851 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -43.401 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -495.116065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.116065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.582297 (E_RNA) where: Base-Base interactions energy: -361.933 where: short stacking energy: -137.345 Base-Backbone interact. energy: 0.324 local terms energy: -133.973822 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -37.909 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: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -441.029844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.029844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.741442 (E_RNA) where: Base-Base interactions energy: -314.921 where: short stacking energy: -123.048 Base-Backbone interact. energy: -0.046 local terms energy: -130.774121 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -34.859 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: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -452.643259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.643259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.567481 (E_RNA) where: Base-Base interactions energy: -330.410 where: short stacking energy: -125.402 Base-Backbone interact. energy: -0.301 local terms energy: -122.856452 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -31.373 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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -586.787996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.787996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.807399 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -168.900 Base-Backbone interact. energy: -0.526 local terms energy: -159.662187 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.524 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -580.885143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.885143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.968288 (E_RNA) where: Base-Base interactions energy: -417.743 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.093 local terms energy: -163.131749 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.216 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: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -552.934350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.934350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.423911 (E_RNA) where: Base-Base interactions energy: -404.599 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.013 local terms energy: -150.392212 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -546.687271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.687271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.267615 (E_RNA) where: Base-Base interactions energy: -390.120 where: short stacking energy: -156.028 Base-Backbone interact. energy: -0.140 local terms energy: -157.007239 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -46.342 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: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -548.235388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.235388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.376771 (E_RNA) where: Base-Base interactions energy: -403.154 where: short stacking energy: -160.401 Base-Backbone interact. energy: 0.182 local terms energy: -145.404677 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -49.709 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: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -523.267301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.267301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.477547 (E_RNA) where: Base-Base interactions energy: -387.651 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.394 local terms energy: -135.432498 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -44.749 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: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -533.216836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.216836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.616582 (E_RNA) where: Base-Base interactions energy: -392.265 where: short stacking energy: -150.026 Base-Backbone interact. energy: -0.329 local terms energy: -141.023169 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -43.155 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: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -506.012931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.012931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.526935 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -138.161 Base-Backbone interact. energy: 0.751 local terms energy: -138.861945 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -39.569 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: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -456.506777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.506777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.466562 (E_RNA) where: Base-Base interactions energy: -314.197 where: short stacking energy: -132.661 Base-Backbone interact. energy: -0.109 local terms energy: -147.160898 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -434.000660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.000660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.605795 (E_RNA) where: Base-Base interactions energy: -325.599 where: short stacking energy: -124.204 Base-Backbone interact. energy: -0.190 local terms energy: -110.816809 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -35.630 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: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -572.865707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.865707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.913534 (E_RNA) where: Base-Base interactions energy: -401.719 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.011 local terms energy: -171.183483 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -33.478 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -47.714 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: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -576.224209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.224209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.740269 (E_RNA) where: Base-Base interactions energy: -410.895 where: short stacking energy: -164.718 Base-Backbone interact. energy: -0.006 local terms energy: -165.839051 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -50.083 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: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -552.149089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.149089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.332985 (E_RNA) where: Base-Base interactions energy: -399.268 where: short stacking energy: -154.952 Base-Backbone interact. energy: 0.443 local terms energy: -153.507807 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -45.729 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: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -555.702875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.702875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890545 (E_RNA) where: Base-Base interactions energy: -384.968 where: short stacking energy: -154.466 Base-Backbone interact. energy: -0.060 local terms energy: -170.861905 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -47.564 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -552.431548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.431548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.722875 (E_RNA) where: Base-Base interactions energy: -396.237 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.003 local terms energy: -156.482194 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -46.321 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: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -516.395696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.395696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.103346 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.447 local terms energy: -117.406361 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -40.870 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: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -536.936364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.936364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.558296 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -155.248 Base-Backbone interact. energy: -0.062 local terms energy: -151.253561 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -45.571 Dist. restrs. and SS energy: 0.622 (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: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -514.937235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.937235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.156483 (E_RNA) where: Base-Base interactions energy: -374.842 where: short stacking energy: -143.061 Base-Backbone interact. energy: -0.175 local terms energy: -140.548245 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -448.758843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.758843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.711553 (E_RNA) where: Base-Base interactions energy: -322.234 where: short stacking energy: -121.641 Base-Backbone interact. energy: 0.144 local terms energy: -129.621090 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -432.198080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.198080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.716231 (E_RNA) where: Base-Base interactions energy: -320.916 where: short stacking energy: -116.667 Base-Backbone interact. energy: -0.129 local terms energy: -113.671171 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -33.022 Dist. restrs. and SS energy: 2.518 (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: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -573.362076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.362076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.474111 (E_RNA) where: Base-Base interactions energy: -409.811 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.124 local terms energy: -163.538647 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -51.166 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: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -569.811452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.811452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.164742 (E_RNA) where: Base-Base interactions energy: -402.653 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.796 local terms energy: -166.716079 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -47.995 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -569.786189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.786189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.957689 (E_RNA) where: Base-Base interactions energy: -417.453 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.323 local terms energy: -152.180772 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -48.618 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -557.606792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.606792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.004436 (E_RNA) where: Base-Base interactions energy: -406.054 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.053 local terms energy: -151.930393 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -538.905031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.905031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.389616 (E_RNA) where: Base-Base interactions energy: -381.787 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.189 local terms energy: -157.672944 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -548.433921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.433921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.683885 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.003 local terms energy: -149.586588 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -45.574 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -528.557352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.557352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.994930 (E_RNA) where: Base-Base interactions energy: -388.409 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.027 local terms energy: -140.558276 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -44.334 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -516.713115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.713115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.985772 (E_RNA) where: Base-Base interactions energy: -381.790 where: short stacking energy: -154.738 Base-Backbone interact. energy: -0.017 local terms energy: -135.993661 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -440.607380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.607380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.740836 (E_RNA) where: Base-Base interactions energy: -317.117 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.790 local terms energy: -124.459762 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -413.621660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.621660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.357058 (E_RNA) where: Base-Base interactions energy: -302.675 where: short stacking energy: -103.988 Base-Backbone interact. energy: 0.223 local terms energy: -113.904899 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 2.735 (S_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: 400 Temperature: 0.900000 Total energy: -575.127327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.127327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215501 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.007 local terms energy: -164.634103 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -572.802342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.802342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873132 (E_RNA) where: Base-Base interactions energy: -414.332 where: short stacking energy: -164.305 Base-Backbone interact. energy: -0.001 local terms energy: -158.540744 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -563.166693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.166693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.686265 (E_RNA) where: Base-Base interactions energy: -413.055 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.319 local terms energy: -150.311595 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -45.640 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -566.970942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.970942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.382314 (E_RNA) where: Base-Base interactions energy: -408.551 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.001 local terms energy: -158.830693 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.778 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -545.655954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.799264 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -152.113 Base-Backbone interact. energy: -0.044 local terms energy: -159.095884 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -45.380 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: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -543.529614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.529614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.941796 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -149.177 Base-Backbone interact. energy: -0.043 local terms energy: -153.645032 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -42.930 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: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -518.888955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.888955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.442609 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -145.899 Base-Backbone interact. energy: -0.093 local terms energy: -140.627333 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -43.499 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: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -518.179375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.179375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.267733 (E_RNA) where: Base-Base interactions energy: -374.680 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.181 local terms energy: -143.406814 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -41.782 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -436.814517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.814517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.204390 (E_RNA) where: Base-Base interactions energy: -325.064 where: short stacking energy: -125.676 Base-Backbone interact. energy: -0.043 local terms energy: -118.797312 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.700 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -430.187980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.187980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.267990 (E_RNA) where: Base-Base interactions energy: -330.389 where: short stacking energy: -133.039 Base-Backbone interact. energy: -0.059 local terms energy: -102.819749 where: bonds (distance) C4'-P energy: -5.047 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -584.615273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.615273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.714752 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -170.926 Base-Backbone interact. energy: 0.525 local terms energy: -158.055132 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -574.585188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.585188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.747045 (E_RNA) where: Base-Base interactions energy: -421.265 where: short stacking energy: -169.331 Base-Backbone interact. energy: -0.005 local terms energy: -153.477544 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -49.150 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -573.766946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.032198 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.002 local terms energy: -154.332459 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -50.239 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: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -561.099917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.099917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.365398 (E_RNA) where: Base-Base interactions energy: -407.748 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.000 local terms energy: -153.617080 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -45.513 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: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -551.860162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.860162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.095982 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.504 local terms energy: -147.329324 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -46.467 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: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -549.831194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.915829 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.144 local terms energy: -145.445575 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -46.845 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: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -541.732514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.732514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.957027 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.454 local terms energy: -137.788091 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -43.364 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: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -518.618787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.618787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.813658 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -140.896 Base-Backbone interact. energy: -0.295 local terms energy: -146.523753 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -27.646 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -44.190 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -464.356094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.356094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.027225 (E_RNA) where: Base-Base interactions energy: -333.958 where: short stacking energy: -124.839 Base-Backbone interact. energy: 0.478 local terms energy: -134.547230 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -37.865 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -435.576222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.576222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.529278 (E_RNA) where: Base-Base interactions energy: -313.841 where: short stacking energy: -114.634 Base-Backbone interact. energy: -0.255 local terms energy: -123.433552 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -578.952636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.952636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021867 (E_RNA) where: Base-Base interactions energy: -418.673 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.007 local terms energy: -160.342498 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -48.287 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: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -571.381671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.381671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.748340 (E_RNA) where: Base-Base interactions energy: -411.765 where: short stacking energy: -163.343 Base-Backbone interact. energy: 0.135 local terms energy: -160.118585 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.524 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -562.324398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.324398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.714257 (E_RNA) where: Base-Base interactions energy: -402.855 where: short stacking energy: -168.077 Base-Backbone interact. energy: -0.860 local terms energy: -159.190469 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -568.165970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.165970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.305067 (E_RNA) where: Base-Base interactions energy: -405.621 where: short stacking energy: -166.518 Base-Backbone interact. energy: -0.000 local terms energy: -162.683353 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.177 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: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -548.188358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.188358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.291747 (E_RNA) where: Base-Base interactions energy: -397.828 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.018 local terms energy: -150.446095 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -48.653 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -528.605184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.605184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.889531 (E_RNA) where: Base-Base interactions energy: -382.369 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.056 local terms energy: -146.464863 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -45.526 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: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -537.847268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.847268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.210627 (E_RNA) where: Base-Base interactions energy: -389.193 where: short stacking energy: -149.250 Base-Backbone interact. energy: 0.020 local terms energy: -149.037502 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -46.835 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: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -530.672183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.672183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.914932 (E_RNA) where: Base-Base interactions energy: -385.092 where: short stacking energy: -151.739 Base-Backbone interact. energy: -0.001 local terms energy: -145.821190 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -48.340 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: 6 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -456.563955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.563955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.521645 (E_RNA) where: Base-Base interactions energy: -348.047 where: short stacking energy: -131.406 Base-Backbone interact. energy: -0.257 local terms energy: -110.217076 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -425.679461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.679461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.410897 (E_RNA) where: Base-Base interactions energy: -311.997 where: short stacking energy: -111.987 Base-Backbone interact. energy: 0.211 local terms energy: -117.625309 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -577.723394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.723394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.870241 (E_RNA) where: Base-Base interactions energy: -413.544 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.443 local terms energy: -163.882739 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -46.916 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -572.834519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.834519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.893340 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.006 local terms energy: -156.050199 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -46.967 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: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -562.521070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.521070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.693577 (E_RNA) where: Base-Base interactions energy: -408.764 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.152 local terms energy: -153.777675 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -49.750 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -558.576872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.576872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.092392 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -159.985 Base-Backbone interact. energy: -0.391 local terms energy: -156.486088 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -536.395165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.688251 (E_RNA) where: Base-Base interactions energy: -385.329 where: short stacking energy: -145.160 Base-Backbone interact. energy: 0.430 local terms energy: -151.789363 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -44.205 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: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -532.659876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.659876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891759 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -150.698 Base-Backbone interact. energy: -0.006 local terms energy: -144.825711 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -44.071 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: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -522.667127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.667127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.116810 (E_RNA) where: Base-Base interactions energy: -384.383 where: short stacking energy: -143.104 Base-Backbone interact. energy: -0.425 local terms energy: -139.592050 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -41.818 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -521.931682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.931682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.298127 (E_RNA) where: Base-Base interactions energy: -383.065 where: short stacking energy: -142.482 Base-Backbone interact. energy: -0.145 local terms energy: -139.094234 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -431.954019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.954019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.672077 (E_RNA) where: Base-Base interactions energy: -304.690 where: short stacking energy: -113.856 Base-Backbone interact. energy: -0.237 local terms energy: -132.744357 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 5.718 (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: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -444.010728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.010728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.043250 (E_RNA) where: Base-Base interactions energy: -320.659 where: short stacking energy: -113.775 Base-Backbone interact. energy: 0.237 local terms energy: -126.621467 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -576.561392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.561392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.593570 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.002 local terms energy: -154.577697 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -568.651445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.651445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.771375 (E_RNA) where: Base-Base interactions energy: -412.323 where: short stacking energy: -160.647 Base-Backbone interact. energy: -0.002 local terms energy: -156.446595 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -47.553 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: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -551.582529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.582529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.849272 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.052 local terms energy: -151.450460 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -563.180566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.315277 (E_RNA) where: Base-Base interactions energy: -406.908 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.042 local terms energy: -156.365490 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -48.163 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: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -539.520436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.520436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.670971 (E_RNA) where: Base-Base interactions energy: -386.732 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.001 local terms energy: -152.937969 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -46.210 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: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -538.522144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.522144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.740507 (E_RNA) where: Base-Base interactions energy: -392.204 where: short stacking energy: -150.940 Base-Backbone interact. energy: -0.005 local terms energy: -146.531386 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -46.579 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -541.286599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.775259 (E_RNA) where: Base-Base interactions energy: -385.594 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.191 local terms energy: -155.990152 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -46.468 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: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -519.631379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.631379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.167370 (E_RNA) where: Base-Base interactions energy: -379.408 where: short stacking energy: -150.424 Base-Backbone interact. energy: -0.085 local terms energy: -143.043891 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -448.322996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.322996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.963667 (E_RNA) where: Base-Base interactions energy: -326.177 where: short stacking energy: -118.047 Base-Backbone interact. energy: -0.079 local terms energy: -127.247927 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -447.789844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.789844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.182339 (E_RNA) where: Base-Base interactions energy: -328.117 where: short stacking energy: -124.835 Base-Backbone interact. energy: -0.879 local terms energy: -122.186876 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -581.558559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.558559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.711613 (E_RNA) where: Base-Base interactions energy: -417.019 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.006 local terms energy: -164.687288 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.055 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: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -573.136343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.136343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.412038 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.002 local terms energy: -159.256637 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -49.484 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: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -573.014198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.014198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116927 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -161.006 Base-Backbone interact. energy: 0.190 local terms energy: -167.148972 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -49.615 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -563.578480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.605960 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.001 local terms energy: -162.388207 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -49.348 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: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -544.478215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.775471 (E_RNA) where: Base-Base interactions energy: -395.463 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.076 local terms energy: -149.236719 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -44.419 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -530.919676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.919676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.371490 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.084 local terms energy: -148.004372 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -44.711 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -539.352742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.352742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.456056 (E_RNA) where: Base-Base interactions energy: -401.325 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.001 local terms energy: -138.130287 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -46.626 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: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -507.707600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.707600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.294769 (E_RNA) where: Base-Base interactions energy: -380.554 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.395 local terms energy: -127.345933 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -43.962 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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -461.526103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.526103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.688555 (E_RNA) where: Base-Base interactions energy: -336.527 where: short stacking energy: -121.822 Base-Backbone interact. energy: 0.742 local terms energy: -129.091350 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -454.747195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.747195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.826980 (E_RNA) where: Base-Base interactions energy: -336.952 where: short stacking energy: -122.765 Base-Backbone interact. energy: -0.378 local terms energy: -118.543624 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 1.080 (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: 406 Temperature: 0.900000 Total energy: -582.455444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.455444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573428 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.002 local terms energy: -165.649597 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -52.733 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: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -569.364849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.832031 (E_RNA) where: Base-Base interactions energy: -402.551 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.071 local terms energy: -167.210062 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -45.884 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: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -569.148020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.148020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.364588 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.289 local terms energy: -159.305003 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -32.837 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -48.124 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: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -565.600828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.600828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.743077 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -163.725 Base-Backbone interact. energy: -0.373 local terms energy: -149.458399 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -50.466 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: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -548.337120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.337120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.578184 (E_RNA) where: Base-Base interactions energy: -398.726 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.057 local terms energy: -149.794939 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -44.684 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: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -535.481310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.481310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.737548 (E_RNA) where: Base-Base interactions energy: -393.775 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.246 local terms energy: -141.716960 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -45.242 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: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -522.384626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.384626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.639243 (E_RNA) where: Base-Base interactions energy: -393.492 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.373 local terms energy: -128.774707 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -45.468 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: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -520.510584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.510584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.047898 (E_RNA) where: Base-Base interactions energy: -385.957 where: short stacking energy: -147.018 Base-Backbone interact. energy: -0.178 local terms energy: -134.913455 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -44.462 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -461.251588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.251588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.571501 (E_RNA) where: Base-Base interactions energy: -346.634 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.051 local terms energy: -115.886814 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 1.320 (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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -455.632028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.632028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.221271 (E_RNA) where: Base-Base interactions energy: -342.582 where: short stacking energy: -129.360 Base-Backbone interact. energy: 1.496 local terms energy: -117.885175 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -596.000667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.133137 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -173.227 Base-Backbone interact. energy: -0.218 local terms energy: -177.526405 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -51.622 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: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -580.844298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.844298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.697486 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -164.292 Base-Backbone interact. energy: -0.002 local terms energy: -173.329403 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -51.424 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -574.834746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.834746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.135967 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.002 local terms energy: -162.828038 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -47.974 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: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -551.185396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.185396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.458351 (E_RNA) where: Base-Base interactions energy: -387.682 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.014 local terms energy: -164.197146 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -36.802 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -542.533645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.533645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.772565 (E_RNA) where: Base-Base interactions energy: -399.701 where: short stacking energy: -156.203 Base-Backbone interact. energy: -0.634 local terms energy: -143.368095 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -536.536889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.224404 (E_RNA) where: Base-Base interactions energy: -395.755 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.001 local terms energy: -141.468453 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -44.201 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: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -518.696723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.696723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.335821 (E_RNA) where: Base-Base interactions energy: -377.610 where: short stacking energy: -148.943 Base-Backbone interact. energy: -1.251 local terms energy: -140.475366 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -43.253 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: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -522.214910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.214910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.278491 (E_RNA) where: Base-Base interactions energy: -386.084 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.698 local terms energy: -135.496441 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -42.224 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: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -457.965770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.965770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.664128 (E_RNA) where: Base-Base interactions energy: -344.408 where: short stacking energy: -128.765 Base-Backbone interact. energy: 0.683 local terms energy: -115.938550 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -29.531 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: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -453.022957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.022957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.959757 (E_RNA) where: Base-Base interactions energy: -330.182 where: short stacking energy: -129.426 Base-Backbone interact. energy: 0.866 local terms energy: -127.902645 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -581.429091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.429091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.768789 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.634 local terms energy: -169.456747 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.338 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -571.457604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.457604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.527021 (E_RNA) where: Base-Base interactions energy: -415.599 where: short stacking energy: -160.769 Base-Backbone interact. energy: 0.545 local terms energy: -156.472649 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -49.260 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: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -566.388941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.852798 (E_RNA) where: Base-Base interactions energy: -410.040 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.023 local terms energy: -156.879513 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -557.435715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.435715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596418 (E_RNA) where: Base-Base interactions energy: -393.271 where: short stacking energy: -153.136 Base-Backbone interact. energy: -0.013 local terms energy: -164.312373 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -49.567 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: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -543.690808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.690808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.092026 (E_RNA) where: Base-Base interactions energy: -394.187 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.293 local terms energy: -149.612204 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -43.859 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: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -539.803804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.803804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.083974 (E_RNA) where: Base-Base interactions energy: -387.490 where: short stacking energy: -154.951 Base-Backbone interact. energy: 0.100 local terms energy: -152.693289 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -45.748 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: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -539.942221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.942221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628532 (E_RNA) where: Base-Base interactions energy: -388.962 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.000 local terms energy: -151.666555 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -509.655244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.655244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.238659 (E_RNA) where: Base-Base interactions energy: -380.856 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.004 local terms energy: -130.462689 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -448.473956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.473956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.246212 (E_RNA) where: Base-Base interactions energy: -329.035 where: short stacking energy: -120.852 Base-Backbone interact. energy: -0.855 local terms energy: -120.355757 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -31.291 Dist. restrs. and SS energy: 1.772 (S_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: 408 Temperature: 1.350000 Total energy: -425.859464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.859464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.240077 (E_RNA) where: Base-Base interactions energy: -325.529 where: short stacking energy: -117.889 Base-Backbone interact. energy: 0.963 local terms energy: -106.280761 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -579.416475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.416475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.416475 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -167.272 Base-Backbone interact. energy: -0.000 local terms energy: -156.327398 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -580.327105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.327105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.503621 (E_RNA) where: Base-Base interactions energy: -419.870 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.005 local terms energy: -160.628523 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.681 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: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -568.917001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.917001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.340188 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.014 local terms energy: -160.049392 where: bonds (distance) C4'-P energy: -33.297 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -45.792 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: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -564.741023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.741023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.400382 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -167.841 Base-Backbone interact. energy: -0.625 local terms energy: -164.193064 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -34.422 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.267 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -550.720954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.720954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.985903 (E_RNA) where: Base-Base interactions energy: -393.283 where: short stacking energy: -151.166 Base-Backbone interact. energy: -0.045 local terms energy: -157.657565 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -45.448 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: 6, replica: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -539.373061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.373061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.554946 (E_RNA) where: Base-Base interactions energy: -394.654 where: short stacking energy: -154.936 Base-Backbone interact. energy: -0.128 local terms energy: -144.773752 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -45.686 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: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -536.126276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.126276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.550226 (E_RNA) where: Base-Base interactions energy: -388.099 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.129 local terms energy: -149.555217 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -527.407758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.407758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.048673 (E_RNA) where: Base-Base interactions energy: -381.727 where: short stacking energy: -146.530 Base-Backbone interact. energy: -0.001 local terms energy: -147.621823 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -455.645487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.645487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.055982 (E_RNA) where: Base-Base interactions energy: -341.242 where: short stacking energy: -124.838 Base-Backbone interact. energy: -0.663 local terms energy: -116.150907 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 2.410 (S_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: 409 Temperature: 1.350000 Total energy: -436.843679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.843679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.460108 (E_RNA) where: Base-Base interactions energy: -333.415 where: short stacking energy: -124.152 Base-Backbone interact. energy: 1.381 local terms energy: -108.799237 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -589.249248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.249248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.456875 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.122 local terms energy: -172.317924 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -574.064511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.064511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.160625 (E_RNA) where: Base-Base interactions energy: -407.023 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.000 local terms energy: -167.510436 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -566.566033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.566033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.914774 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.001 local terms energy: -158.294310 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -559.918849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.918849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.142120 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -160.204 Base-Backbone interact. energy: -1.123 local terms energy: -146.421509 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -47.026 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: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -553.741485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.741485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.961084 (E_RNA) where: Base-Base interactions energy: -411.657 where: short stacking energy: -166.584 Base-Backbone interact. energy: -0.002 local terms energy: -142.301820 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -45.499 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: 410 Temperature: 1.150000 Total energy: -537.629831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.629831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.129671 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -155.178 Base-Backbone interact. energy: -0.281 local terms energy: -149.375257 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -43.776 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: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -528.087902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.087902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317520 (E_RNA) where: Base-Base interactions energy: -381.133 where: short stacking energy: -148.240 Base-Backbone interact. energy: -0.430 local terms energy: -146.758785 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -45.030 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -536.238845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.238845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.781429 (E_RNA) where: Base-Base interactions energy: -396.092 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.001 local terms energy: -141.023858 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -48.557 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -451.662379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.662379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.252030 (E_RNA) where: Base-Base interactions energy: -324.609 where: short stacking energy: -117.921 Base-Backbone interact. energy: 0.263 local terms energy: -128.959650 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -458.329710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.329710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.215864 (E_RNA) where: Base-Base interactions energy: -333.402 where: short stacking energy: -122.219 Base-Backbone interact. energy: -0.370 local terms energy: -128.444148 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -33.261 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: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -578.018078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.018078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.368446 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.250 local terms energy: -164.445016 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.350 (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: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -575.931573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.931573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.165544 (E_RNA) where: Base-Base interactions energy: -412.400 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.052 local terms energy: -163.714156 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -46.995 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -565.723105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.723105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819588 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -160.871 Base-Backbone interact. energy: -0.047 local terms energy: -159.227589 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -48.815 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: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -561.053486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.053486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.217957 (E_RNA) where: Base-Base interactions energy: -404.683 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.157 local terms energy: -156.377738 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -48.311 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -557.387141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.387141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.611578 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.136 local terms energy: -158.102194 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -35.081 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -48.466 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: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -526.053204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.053204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.169927 (E_RNA) where: Base-Base interactions energy: -387.764 where: short stacking energy: -157.633 Base-Backbone interact. energy: -0.154 local terms energy: -138.251523 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -45.242 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -541.071190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.071190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523003 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.003 local terms energy: -154.275121 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -43.628 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -531.099294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.099294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.177026 (E_RNA) where: Base-Base interactions energy: -383.952 where: short stacking energy: -149.692 Base-Backbone interact. energy: -0.049 local terms energy: -148.949776 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -42.052 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -473.507111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.507111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.846922 (E_RNA) where: Base-Base interactions energy: -358.145 where: short stacking energy: -127.543 Base-Backbone interact. energy: -0.807 local terms energy: -114.895009 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -31.623 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: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -442.897236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.897236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.561757 (E_RNA) where: Base-Base interactions energy: -332.208 where: short stacking energy: -124.199 Base-Backbone interact. energy: 2.908 local terms energy: -117.187652 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -578.053967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.053967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.200914 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.005 local terms energy: -162.279725 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -564.099650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.099650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.577284 (E_RNA) where: Base-Base interactions energy: -406.367 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.059 local terms energy: -161.821127 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.670 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -569.439437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.439437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.617289 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.005 local terms energy: -152.647533 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -45.986 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -554.010022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.010022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.172744 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.001 local terms energy: -148.031713 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -547.894544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.894544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663285 (E_RNA) where: Base-Base interactions energy: -400.992 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.325 local terms energy: -149.011417 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -527.943448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.943448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.098975 (E_RNA) where: Base-Base interactions energy: -386.781 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.002 local terms energy: -141.377284 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -527.097970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.097970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.306060 (E_RNA) where: Base-Base interactions energy: -386.875 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.003 local terms energy: -142.946252 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -531.512003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.512003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.727219 (E_RNA) where: Base-Base interactions energy: -390.514 where: short stacking energy: -154.946 Base-Backbone interact. energy: -0.074 local terms energy: -143.005260 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.866 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -467.335913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.335913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.765655 (E_RNA) where: Base-Base interactions energy: -345.898 where: short stacking energy: -128.072 Base-Backbone interact. energy: -0.184 local terms energy: -121.881922 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -437.240056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.240056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.316395 (E_RNA) where: Base-Base interactions energy: -326.231 where: short stacking energy: -118.509 Base-Backbone interact. energy: 0.034 local terms energy: -115.162526 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -579.668779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.668779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.222651 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -167.559 Base-Backbone interact. energy: -0.001 local terms energy: -164.455870 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -49.118 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: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -573.124636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.486949 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.042 local terms energy: -172.458024 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -48.379 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -559.050075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157832 (E_RNA) where: Base-Base interactions energy: -409.809 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.061 local terms energy: -150.154977 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -550.480944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.785345 (E_RNA) where: Base-Base interactions energy: -398.853 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.008 local terms energy: -151.924085 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -44.825 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -549.529856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.013382 (E_RNA) where: Base-Base interactions energy: -395.583 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.041 local terms energy: -154.388924 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -45.009 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: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -530.946822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.946822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.339277 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.001 local terms energy: -146.379260 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -46.101 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: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -532.203666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.203666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.442419 (E_RNA) where: Base-Base interactions energy: -389.579 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.592 local terms energy: -142.359160 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -529.433672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.433672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.595641 (E_RNA) where: Base-Base interactions energy: -386.357 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.023 local terms energy: -143.215832 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -43.012 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: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -461.603199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.603199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.148277 (E_RNA) where: Base-Base interactions energy: -342.078 where: short stacking energy: -127.739 Base-Backbone interact. energy: -0.167 local terms energy: -121.194641 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -437.233562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.233562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.843991 (E_RNA) where: Base-Base interactions energy: -324.733 where: short stacking energy: -112.548 Base-Backbone interact. energy: -1.164 local terms energy: -114.946889 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -30.005 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -584.814430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.814430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.919745 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.025 local terms energy: -164.832239 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.105 (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: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -565.636417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.636417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.079220 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -167.402 Base-Backbone interact. energy: -0.003 local terms energy: -146.905610 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -47.957 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: 3 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -562.293322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.293322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.683952 (E_RNA) where: Base-Base interactions energy: -412.207 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.019 local terms energy: -150.458136 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -46.731 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: 414 Temperature: 1.050000 Total energy: -563.856952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001725 (E_RNA) where: Base-Base interactions energy: -410.153 where: short stacking energy: -158.892 Base-Backbone interact. energy: -0.188 local terms energy: -155.337463 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -546.341402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.341402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.815442 (E_RNA) where: Base-Base interactions energy: -395.902 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.125 local terms energy: -150.789096 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -45.268 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -533.505245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.505245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.919989 (E_RNA) where: Base-Base interactions energy: -385.711 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.096 local terms energy: -149.746786 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.634 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -534.806791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.806791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.052805 (E_RNA) where: Base-Base interactions energy: -398.252 where: short stacking energy: -151.169 Base-Backbone interact. energy: -0.380 local terms energy: -136.420660 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -42.607 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: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -530.871588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.445093 (E_RNA) where: Base-Base interactions energy: -385.964 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.007 local terms energy: -145.474604 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -48.222 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: 9, replica: 8 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -433.167107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.167107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.298325 (E_RNA) where: Base-Base interactions energy: -322.703 where: short stacking energy: -116.223 Base-Backbone interact. energy: -0.237 local terms energy: -113.357694 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -443.425878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.425878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.413714 (E_RNA) where: Base-Base interactions energy: -342.788 where: short stacking energy: -134.500 Base-Backbone interact. energy: 0.544 local terms energy: -103.169765 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 1.988 (S_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: 415 Temperature: 0.900000 Total energy: -570.079650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.079650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.317236 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.001 local terms energy: -155.535998 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.024 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: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -583.641135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.641135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.187608 (E_RNA) where: Base-Base interactions energy: -414.922 where: short stacking energy: -163.855 Base-Backbone interact. energy: -0.122 local terms energy: -169.143646 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.260 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: 3, replica: 3 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -557.511867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.511867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250047 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -162.034 Base-Backbone interact. energy: -0.246 local terms energy: -155.314256 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.738 (S_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: 415 Temperature: 1.050000 Total energy: -558.803058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.803058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.244483 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.090 local terms energy: -152.959940 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -45.613 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: 415 Temperature: 1.100000 Total energy: -543.856347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.856347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.587291 (E_RNA) where: Base-Base interactions energy: -390.877 where: short stacking energy: -152.353 Base-Backbone interact. energy: -0.052 local terms energy: -153.988652 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -539.696604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.696604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.137271 (E_RNA) where: Base-Base interactions energy: -385.492 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.056 local terms energy: -154.588796 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -45.275 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: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -528.188192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.188192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.320772 (E_RNA) where: Base-Base interactions energy: -380.233 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.176 local terms energy: -147.911877 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -41.700 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: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -534.449675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.449675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.962660 (E_RNA) where: Base-Base interactions energy: -384.370 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.180 local terms energy: -150.467672 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -446.497981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.497981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.653249 (E_RNA) where: Base-Base interactions energy: -341.559 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.411 local terms energy: -104.683436 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -34.235 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: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -449.669022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.669022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.400703 (E_RNA) where: Base-Base interactions energy: -331.269 where: short stacking energy: -119.849 Base-Backbone interact. energy: 0.427 local terms energy: -120.209239 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -582.101291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.101291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.356440 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.018 local terms energy: -167.442718 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -47.348 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: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -568.667484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.667484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.924401 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -165.482 Base-Backbone interact. energy: -0.708 local terms energy: -156.642043 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -48.869 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: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -559.211509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.211509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.507092 (E_RNA) where: Base-Base interactions energy: -401.264 where: short stacking energy: -162.585 Base-Backbone interact. energy: -0.003 local terms energy: -158.239937 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -48.250 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: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -558.348962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.785527 (E_RNA) where: Base-Base interactions energy: -399.289 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.824 local terms energy: -158.672719 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -35.136 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -48.384 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -544.932498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.932498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.124053 (E_RNA) where: Base-Base interactions energy: -399.309 where: short stacking energy: -157.102 Base-Backbone interact. energy: -1.075 local terms energy: -144.740497 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.145 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: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -535.226959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.226959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.759757 (E_RNA) where: Base-Base interactions energy: -390.833 where: short stacking energy: -152.476 Base-Backbone interact. energy: -0.004 local terms energy: -144.923599 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -44.709 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: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -527.361770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.361770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.498513 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.176 local terms energy: -141.767134 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -516.891402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.891402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.397897 (E_RNA) where: Base-Base interactions energy: -373.052 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.527 local terms energy: -143.818893 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -44.074 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: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -457.754672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.754672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.872568 (E_RNA) where: Base-Base interactions energy: -338.474 where: short stacking energy: -123.927 Base-Backbone interact. energy: -0.105 local terms energy: -120.294355 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -33.318 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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -437.274969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.274969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.088491 (E_RNA) where: Base-Base interactions energy: -325.935 where: short stacking energy: -130.400 Base-Backbone interact. energy: 0.494 local terms energy: -114.646896 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -585.120886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.120886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329675 (E_RNA) where: Base-Base interactions energy: -417.075 where: short stacking energy: -169.458 Base-Backbone interact. energy: -0.000 local terms energy: -168.253868 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.598 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: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -569.746360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.746360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.779568 (E_RNA) where: Base-Base interactions energy: -415.465 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.124 local terms energy: -154.451628 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -46.652 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -553.887940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.887940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.105824 (E_RNA) where: Base-Base interactions energy: -401.322 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.001 local terms energy: -152.922140 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -557.562840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.562840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.905082 (E_RNA) where: Base-Base interactions energy: -399.885 where: short stacking energy: -159.797 Base-Backbone interact. energy: -0.004 local terms energy: -158.015801 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -49.232 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: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -546.513554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.513554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.657720 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.043 local terms energy: -148.005340 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -45.880 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: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -554.627290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.627290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.200338 (E_RNA) where: Base-Base interactions energy: -392.202 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.006 local terms energy: -162.991544 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.084 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: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -517.193984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.193984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.701414 (E_RNA) where: Base-Base interactions energy: -378.830 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.241 local terms energy: -139.212501 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -463.975587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.975587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.901365 (E_RNA) where: Base-Base interactions energy: -341.593 where: short stacking energy: -127.680 Base-Backbone interact. energy: 0.480 local terms energy: -127.788964 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -502.294167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.294167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.813448 (E_RNA) where: Base-Base interactions energy: -368.006 where: short stacking energy: -144.593 Base-Backbone interact. energy: -0.003 local terms energy: -134.804632 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -43.651 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -441.586506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.586506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.164843 (E_RNA) where: Base-Base interactions energy: -321.350 where: short stacking energy: -125.319 Base-Backbone interact. energy: -0.537 local terms energy: -123.277521 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 3.578 (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: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -581.508099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.508099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519879 (E_RNA) where: Base-Base interactions energy: -414.854 where: short stacking energy: -164.941 Base-Backbone interact. energy: -0.239 local terms energy: -166.427390 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.012 (S_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: 418 Temperature: 0.950000 Total energy: -570.410155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.734081 (E_RNA) where: Base-Base interactions energy: -409.294 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.001 local terms energy: -161.439314 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -49.254 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -562.148734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.148734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.245915 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -163.321 Base-Backbone interact. energy: -1.538 local terms energy: -151.039873 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -559.858674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.858674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006880 (E_RNA) where: Base-Base interactions energy: -398.251 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.041 local terms energy: -161.714538 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -48.103 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: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -539.320055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.320055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.716813 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -151.876 Base-Backbone interact. energy: -0.003 local terms energy: -146.803280 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -47.362 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: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -546.169378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.169378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.583235 (E_RNA) where: Base-Base interactions energy: -393.010 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.017 local terms energy: -153.556451 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -44.361 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: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -515.994960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.994960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.356361 (E_RNA) where: Base-Base interactions energy: -374.320 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.240 local terms energy: -142.127536 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -464.718244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.718244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.810593 (E_RNA) where: Base-Base interactions energy: -342.695 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.262 local terms energy: -126.853641 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -508.195648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.195648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.540953 (E_RNA) where: Base-Base interactions energy: -376.849 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.047 local terms energy: -131.644224 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -41.725 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: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -445.716559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.716559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.239711 (E_RNA) where: Base-Base interactions energy: -330.590 where: short stacking energy: -120.896 Base-Backbone interact. energy: -0.002 local terms energy: -120.647728 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 5.523 (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: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -574.164041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.164041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.302926 (E_RNA) where: Base-Base interactions energy: -414.043 where: short stacking energy: -162.908 Base-Backbone interact. energy: -0.589 local terms energy: -159.670918 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -48.641 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: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -572.706201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.706201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.041313 (E_RNA) where: Base-Base interactions energy: -412.185 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.002 local terms energy: -160.854578 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -50.518 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: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -571.549878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.549878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.922681 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.033 local terms energy: -167.073653 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -50.984 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: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -559.505576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.505576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.623856 (E_RNA) where: Base-Base interactions energy: -402.140 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.001 local terms energy: -158.364694 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -552.872481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.872481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.231927 (E_RNA) where: Base-Base interactions energy: -400.831 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.814 local terms energy: -151.587289 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -46.912 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: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -521.239606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.239606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.801466 (E_RNA) where: Base-Base interactions energy: -380.003 where: short stacking energy: -139.408 Base-Backbone interact. energy: 2.328 local terms energy: -144.125937 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -42.723 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: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -535.260068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.260068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.669707 (E_RNA) where: Base-Base interactions energy: -391.015 where: short stacking energy: -155.350 Base-Backbone interact. energy: 0.331 local terms energy: -144.986046 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -47.118 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: 419 Temperature: 1.250000 Total energy: -514.442964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.442964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817399 (E_RNA) where: Base-Base interactions energy: -385.674 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.256 local terms energy: -129.003980 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -466.124026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.124026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.370934 (E_RNA) where: Base-Base interactions energy: -340.208 where: short stacking energy: -126.426 Base-Backbone interact. energy: 0.372 local terms energy: -129.432978 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -438.090708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.090708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.230206 (E_RNA) where: Base-Base interactions energy: -326.804 where: short stacking energy: -125.638 Base-Backbone interact. energy: 0.456 local terms energy: -114.882059 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -30.745 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -572.041177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.041177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.210286 (E_RNA) where: Base-Base interactions energy: -411.351 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.801 local terms energy: -160.058419 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -48.058 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -574.306588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.306588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.460684 (E_RNA) where: Base-Base interactions energy: -418.674 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.002 local terms energy: -158.708541 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -563.164651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382197 (E_RNA) where: Base-Base interactions energy: -403.178 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.173 local terms energy: -160.030790 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -49.057 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: 1 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -556.661242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.661242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.147563 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -155.473 Base-Backbone interact. energy: 0.690 local terms energy: -159.132509 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -47.275 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: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -548.989681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.989681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.209766 (E_RNA) where: Base-Base interactions energy: -397.822 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.217 local terms energy: -151.170256 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -44.055 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: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -517.327737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.327737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.866889 (E_RNA) where: Base-Base interactions energy: -375.139 where: short stacking energy: -143.195 Base-Backbone interact. energy: -1.281 local terms energy: -143.446529 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 2.539 (S_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: 420 Temperature: 1.200000 Total energy: -528.209415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.209415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.883273 (E_RNA) where: Base-Base interactions energy: -385.125 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.281 local terms energy: -143.477575 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -48.735 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: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -521.914101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.914101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.172576 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -144.029 Base-Backbone interact. energy: -0.235 local terms energy: -136.801203 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -42.975 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: 9, replica: 6 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -477.801460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.801460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.740198 (E_RNA) where: Base-Base interactions energy: -349.278 where: short stacking energy: -131.541 Base-Backbone interact. energy: -1.508 local terms energy: -132.954103 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -36.555 Dist. restrs. and SS energy: 5.939 (S_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: 420 Temperature: 1.350000 Total energy: -452.654348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.654348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.287627 (E_RNA) where: Base-Base interactions energy: -328.639 where: short stacking energy: -115.956 Base-Backbone interact. energy: 0.405 local terms energy: -126.189956 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -582.671705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.671705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.931271 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -166.664 Base-Backbone interact. energy: -0.002 local terms energy: -164.047594 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -577.163986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.163986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.393471 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.416 local terms energy: -162.319979 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -561.547064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.547064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628243 (E_RNA) where: Base-Base interactions energy: -409.633 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.001 local terms energy: -152.587677 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -563.346047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.346047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.382898 (E_RNA) where: Base-Base interactions energy: -411.752 where: short stacking energy: -168.558 Base-Backbone interact. energy: -0.002 local terms energy: -151.629262 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -48.392 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: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -537.552792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.552792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.861138 (E_RNA) where: Base-Base interactions energy: -388.549 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.006 local terms energy: -149.306053 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -43.920 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -528.104427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.104427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.691927 (E_RNA) where: Base-Base interactions energy: -393.594 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.352 local terms energy: -134.832613 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -511.243151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.243151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.949941 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -144.063 Base-Backbone interact. energy: -0.242 local terms energy: -146.958635 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -524.130168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.130168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.598437 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.001 local terms energy: -129.277459 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -44.422 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: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -473.137587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.137587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.181694 (E_RNA) where: Base-Base interactions energy: -351.961 where: short stacking energy: -128.127 Base-Backbone interact. energy: 0.290 local terms energy: -122.515903 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -440.825203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.825203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.315664 (E_RNA) where: Base-Base interactions energy: -325.767 where: short stacking energy: -128.551 Base-Backbone interact. energy: -0.138 local terms energy: -117.410474 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -582.630250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.630250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004810 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.007 local terms energy: -166.746200 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -579.466385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.466385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.734270 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.010 local terms energy: -170.733760 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -47.915 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: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -568.667206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.667206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.891435 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -160.976 Base-Backbone interact. energy: -0.001 local terms energy: -159.105563 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -47.495 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: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -540.593483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.593483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.789786 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.011 local terms energy: -151.483715 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.755 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -549.292594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.292594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.619288 (E_RNA) where: Base-Base interactions energy: -392.974 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.980 local terms energy: -155.665159 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -46.635 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: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -537.151914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.151914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.382125 (E_RNA) where: Base-Base interactions energy: -395.596 where: short stacking energy: -153.630 Base-Backbone interact. energy: -0.001 local terms energy: -141.785433 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -44.304 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: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -528.802519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.802519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.685453 (E_RNA) where: Base-Base interactions energy: -394.365 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.044 local terms energy: -135.276168 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -46.690 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: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -513.509072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.509072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.200577 (E_RNA) where: Base-Base interactions energy: -377.540 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.878 local terms energy: -135.997723 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -448.919008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.919008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.962401 (E_RNA) where: Base-Base interactions energy: -329.545 where: short stacking energy: -124.795 Base-Backbone interact. energy: -0.149 local terms energy: -120.268952 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -29.660 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: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -460.389723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.389723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.126271 (E_RNA) where: Base-Base interactions energy: -338.643 where: short stacking energy: -130.525 Base-Backbone interact. energy: -0.171 local terms energy: -122.312173 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.737 (S_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: 423 Temperature: 0.900000 Total energy: -583.348091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.507926 (E_RNA) where: Base-Base interactions energy: -427.678 where: short stacking energy: -173.785 Base-Backbone interact. energy: -0.002 local terms energy: -155.827786 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -49.557 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: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -566.560565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.560565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.702882 (E_RNA) where: Base-Base interactions energy: -411.647 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.122 local terms energy: -154.933636 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -46.879 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: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -568.246392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.246392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.412705 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.002 local terms energy: -170.968632 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -32.382 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -46.372 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -548.371873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.371873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.540043 (E_RNA) where: Base-Base interactions energy: -398.228 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.010 local terms energy: -151.505071 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -551.445820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.445820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.990209 (E_RNA) where: Base-Base interactions energy: -398.175 where: short stacking energy: -156.894 Base-Backbone interact. energy: -0.170 local terms energy: -153.972390 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -524.184779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.184779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.312887 (E_RNA) where: Base-Base interactions energy: -380.987 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.036 local terms energy: -144.316318 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -537.759949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.759949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.884459 (E_RNA) where: Base-Base interactions energy: -387.031 where: short stacking energy: -152.422 Base-Backbone interact. energy: -0.788 local terms energy: -150.065576 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -32.811 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -43.632 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: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -494.181690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.181690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.199749 (E_RNA) where: Base-Base interactions energy: -364.242 where: short stacking energy: -135.696 Base-Backbone interact. energy: 0.052 local terms energy: -131.583596 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -437.497804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.497804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.252306 (E_RNA) where: Base-Base interactions energy: -318.918 where: short stacking energy: -117.800 Base-Backbone interact. energy: 1.248 local terms energy: -121.581516 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -471.689914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.689914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.972219 (E_RNA) where: Base-Base interactions energy: -360.507 where: short stacking energy: -128.418 Base-Backbone interact. energy: -1.121 local terms energy: -110.344027 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -37.413 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: 10 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -581.021038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.021038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.094794 (E_RNA) where: Base-Base interactions energy: -420.440 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.001 local terms energy: -160.653652 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -47.862 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: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -569.844500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.844500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.007927 (E_RNA) where: Base-Base interactions energy: -411.040 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.305 local terms energy: -158.662687 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -46.801 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: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -565.659646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.659646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.944928 (E_RNA) where: Base-Base interactions energy: -405.207 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.005 local terms energy: -161.973071 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -560.301591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.301591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.538735 (E_RNA) where: Base-Base interactions energy: -403.525 where: short stacking energy: -160.541 Base-Backbone interact. energy: -0.259 local terms energy: -157.871183 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -552.971367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.971367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.147527 (E_RNA) where: Base-Base interactions energy: -395.115 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.049 local terms energy: -157.984065 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -45.913 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: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -545.108528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.108528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.959701 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.163 local terms energy: -151.275807 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -512.909309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.909309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.174841 (E_RNA) where: Base-Base interactions energy: -368.983 where: short stacking energy: -139.250 Base-Backbone interact. energy: -0.579 local terms energy: -144.846255 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -521.951936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.951936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.152693 (E_RNA) where: Base-Base interactions energy: -369.606 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.001 local terms energy: -153.545020 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 1.201 (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: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -450.283234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.283234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.623747 (E_RNA) where: Base-Base interactions energy: -341.876 where: short stacking energy: -133.259 Base-Backbone interact. energy: 2.289 local terms energy: -112.036329 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -446.006800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.006800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.998686 (E_RNA) where: Base-Base interactions energy: -332.602 where: short stacking energy: -120.718 Base-Backbone interact. energy: 0.690 local terms energy: -115.145418 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -581.723284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.723284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011585 (E_RNA) where: Base-Base interactions energy: -415.663 where: short stacking energy: -163.896 Base-Backbone interact. energy: -0.451 local terms energy: -166.616354 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -573.017227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.017227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.422758 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -164.769 Base-Backbone interact. energy: -0.001 local terms energy: -160.346929 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -51.206 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -574.744331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.744331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969714 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.007 local terms energy: -165.945019 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -543.122937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.122937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.607433 (E_RNA) where: Base-Base interactions energy: -395.673 where: short stacking energy: -153.068 Base-Backbone interact. energy: -0.060 local terms energy: -147.874843 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -45.178 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -545.123052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.123052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.308179 (E_RNA) where: Base-Base interactions energy: -398.220 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.297 local terms energy: -146.791677 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -47.525 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: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -531.284768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.284768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.387132 (E_RNA) where: Base-Base interactions energy: -393.912 where: short stacking energy: -149.441 Base-Backbone interact. energy: -0.290 local terms energy: -137.185197 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -44.120 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: 7, replica: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -510.249163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.249163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.368559 (E_RNA) where: Base-Base interactions energy: -378.779 where: short stacking energy: -137.264 Base-Backbone interact. energy: -0.102 local terms energy: -131.486821 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -41.092 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: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -524.249711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.249711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.905305 (E_RNA) where: Base-Base interactions energy: -378.843 where: short stacking energy: -140.476 Base-Backbone interact. energy: -0.033 local terms energy: -146.029219 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -42.520 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: 425 Temperature: 1.300000 Total energy: -449.757140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.757140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.797941 (E_RNA) where: Base-Base interactions energy: -334.882 where: short stacking energy: -123.503 Base-Backbone interact. energy: 5.997 local terms energy: -124.111796 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -455.743834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.743834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.587703 (E_RNA) where: Base-Base interactions energy: -342.925 where: short stacking energy: -130.576 Base-Backbone interact. energy: -0.237 local terms energy: -114.426082 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -584.209172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.209172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.227023 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -168.208 Base-Backbone interact. energy: -0.052 local terms energy: -158.549163 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -47.226 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: 2, replica: 10 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -572.480014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.584355 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -158.540 Base-Backbone interact. energy: -0.020 local terms energy: -161.599920 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -561.173839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.173839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.420768 (E_RNA) where: Base-Base interactions energy: -401.388 where: short stacking energy: -152.675 Base-Backbone interact. energy: -0.019 local terms energy: -160.646791 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -553.817882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.817882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.035624 (E_RNA) where: Base-Base interactions energy: -393.646 where: short stacking energy: -153.348 Base-Backbone interact. energy: 0.544 local terms energy: -161.010873 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -46.530 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -564.408110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.408110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.759429 (E_RNA) where: Base-Base interactions energy: -413.128 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.003 local terms energy: -151.977522 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -547.335768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.335768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.068703 (E_RNA) where: Base-Base interactions energy: -395.766 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.002 local terms energy: -152.300379 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -47.070 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: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -533.866399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.866399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.085362 (E_RNA) where: Base-Base interactions energy: -390.664 where: short stacking energy: -151.941 Base-Backbone interact. energy: -0.255 local terms energy: -143.166537 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -45.314 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: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -499.998514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.998514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.400042 (E_RNA) where: Base-Base interactions energy: -372.967 where: short stacking energy: -148.803 Base-Backbone interact. energy: 0.166 local terms energy: -129.804352 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -438.401269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.401269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.535747 (E_RNA) where: Base-Base interactions energy: -322.653 where: short stacking energy: -120.558 Base-Backbone interact. energy: -0.220 local terms energy: -119.662571 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 4.134 (S_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: 426 Temperature: 1.350000 Total energy: -442.871507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.871507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.333514 (E_RNA) where: Base-Base interactions energy: -324.504 where: short stacking energy: -124.786 Base-Backbone interact. energy: -0.161 local terms energy: -122.808198 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -582.855312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.855312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.958586 (E_RNA) where: Base-Base interactions energy: -424.776 where: short stacking energy: -168.252 Base-Backbone interact. energy: -0.001 local terms energy: -158.344576 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -35.753 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -563.803042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.803042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.085134 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.006 local terms energy: -160.036495 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -44.531 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -561.161311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.161311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395593 (E_RNA) where: Base-Base interactions energy: -395.249 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.003 local terms energy: -166.143785 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -45.879 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: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -569.042048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.042048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.875755 (E_RNA) where: Base-Base interactions energy: -415.649 where: short stacking energy: -165.670 Base-Backbone interact. energy: -0.826 local terms energy: -153.401129 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -48.506 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: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -542.801487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.801487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.184372 (E_RNA) where: Base-Base interactions energy: -395.889 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.018 local terms energy: -147.276775 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -44.193 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: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -547.559630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.559630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.150043 (E_RNA) where: Base-Base interactions energy: -395.970 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.002 local terms energy: -152.178093 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.055 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: 7, replica: 9 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -535.056001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.056001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.531466 (E_RNA) where: Base-Base interactions energy: -384.544 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.244 local terms energy: -150.743319 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -46.719 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: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -543.609420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.609420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.181808 (E_RNA) where: Base-Base interactions energy: -388.337 where: short stacking energy: -142.229 Base-Backbone interact. energy: 3.937 local terms energy: -160.295743 where: bonds (distance) C4'-P energy: -32.141 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -443.847113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.847113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.596537 (E_RNA) where: Base-Base interactions energy: -328.352 where: short stacking energy: -120.871 Base-Backbone interact. energy: -0.159 local terms energy: -117.085285 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -31.485 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -449.833210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.833210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.927417 (E_RNA) where: Base-Base interactions energy: -336.862 where: short stacking energy: -116.764 Base-Backbone interact. energy: 1.343 local terms energy: -115.408229 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -582.840030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.840030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.967209 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.001 local terms energy: -159.359624 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.827 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -568.184671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.295570 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -165.621 Base-Backbone interact. energy: -0.578 local terms energy: -153.757963 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -565.054388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.054388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.199266 (E_RNA) where: Base-Base interactions energy: -405.344 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.001 local terms energy: -160.077984 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -553.656579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.656579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.966350 (E_RNA) where: Base-Base interactions energy: -404.306 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.001 local terms energy: -149.659338 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -48.713 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: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -558.722393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.722393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798597 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.025 local terms energy: -153.790765 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -50.603 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: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -543.835398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.835398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.199280 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -152.925 Base-Backbone interact. energy: -0.003 local terms energy: -146.589099 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -45.437 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: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -535.165794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.165794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436852 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.592 local terms energy: -143.649819 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -44.026 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: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -515.857820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.857820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.303216 (E_RNA) where: Base-Base interactions energy: -372.442 where: short stacking energy: -141.178 Base-Backbone interact. energy: -0.088 local terms energy: -143.966173 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -459.142418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.142418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.146054 (E_RNA) where: Base-Base interactions energy: -342.630 where: short stacking energy: -128.884 Base-Backbone interact. energy: 2.109 local terms energy: -120.625196 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -441.029828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.029828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.810885 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -120.439 Base-Backbone interact. energy: 1.679 local terms energy: -115.737739 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -574.882000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.882000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.300780 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.003 local terms energy: -166.138195 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.031 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: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -563.972712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.005426 (E_RNA) where: Base-Base interactions energy: -405.671 where: short stacking energy: -161.677 Base-Backbone interact. energy: -0.018 local terms energy: -159.662560 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -561.737836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.737836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.822543 (E_RNA) where: Base-Base interactions energy: -403.917 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.003 local terms energy: -157.902266 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -47.575 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: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -554.019550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.019550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.160942 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.060 local terms energy: -147.392912 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -49.930 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -543.753741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.753741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.753741 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.240 local terms energy: -151.851331 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -538.297851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.297851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.684305 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.154 local terms energy: -142.224888 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -45.070 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: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -538.250372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.250372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.750134 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.173 local terms energy: -139.303490 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -44.473 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -528.711158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.929514 (E_RNA) where: Base-Base interactions energy: -384.803 where: short stacking energy: -145.129 Base-Backbone interact. energy: 0.660 local terms energy: -144.787016 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -47.764 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: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -461.595870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.595870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.496311 (E_RNA) where: Base-Base interactions energy: -348.369 where: short stacking energy: -130.657 Base-Backbone interact. energy: 0.121 local terms energy: -114.248966 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.900 (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: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -455.442652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.442652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.390204 (E_RNA) where: Base-Base interactions energy: -333.800 where: short stacking energy: -123.043 Base-Backbone interact. energy: -1.148 local terms energy: -121.441312 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -30.142 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: 430 Temperature: 0.900000 Total energy: -578.385305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.385305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.562261 (E_RNA) where: Base-Base interactions energy: -412.063 where: short stacking energy: -159.163 Base-Backbone interact. energy: -1.003 local terms energy: -165.495544 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -35.462 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -48.906 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: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -577.340432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.340432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.604465 (E_RNA) where: Base-Base interactions energy: -411.945 where: short stacking energy: -166.410 Base-Backbone interact. energy: -0.001 local terms energy: -168.074771 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.416 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -561.940110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.940110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.386505 (E_RNA) where: Base-Base interactions energy: -415.271 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.003 local terms energy: -147.112614 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -46.516 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: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -549.756987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.244700 (E_RNA) where: Base-Base interactions energy: -402.093 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.015 local terms energy: -148.136929 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -48.315 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -543.619533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.619533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.197946 (E_RNA) where: Base-Base interactions energy: -394.180 where: short stacking energy: -152.479 Base-Backbone interact. energy: -0.672 local terms energy: -149.345999 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -46.351 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: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -546.605954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.605954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.734836 (E_RNA) where: Base-Base interactions energy: -397.175 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.004 local terms energy: -149.741070 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -530.185613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.185613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.636806 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.224 local terms energy: -149.064497 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -521.077941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.077941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.093695 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.006 local terms energy: -139.366823 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 1.016 (S_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: 430 Temperature: 1.300000 Total energy: -449.174366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.174366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.673078 (E_RNA) where: Base-Base interactions energy: -327.553 where: short stacking energy: -128.456 Base-Backbone interact. energy: 6.068 local terms energy: -129.188159 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -431.905529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.905529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.064243 (E_RNA) where: Base-Base interactions energy: -325.838 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.469 local terms energy: -106.756672 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 1.159 (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: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -585.881748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.881748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.192379 (E_RNA) where: Base-Base interactions energy: -413.219 where: short stacking energy: -169.521 Base-Backbone interact. energy: -0.608 local terms energy: -172.366221 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -53.425 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -572.183341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.183341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.639494 (E_RNA) where: Base-Base interactions energy: -412.676 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.289 local terms energy: -159.674699 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.320 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: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -563.419587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.419587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.811882 (E_RNA) where: Base-Base interactions energy: -402.780 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.005 local terms energy: -161.027280 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -48.940 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -556.938772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.938772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.002736 (E_RNA) where: Base-Base interactions energy: -399.917 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.000 local terms energy: -157.085283 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -47.610 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: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -546.599588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.599588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.714404 (E_RNA) where: Base-Base interactions energy: -391.297 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.004 local terms energy: -155.413249 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -46.742 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: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -548.039688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.039688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.130959 (E_RNA) where: Base-Base interactions energy: -396.497 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.314 local terms energy: -151.319673 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -47.275 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: 7 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -530.019947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.019947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.521757 (E_RNA) where: Base-Base interactions energy: -384.931 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.172 local terms energy: -146.011905 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -529.796517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.330479 (E_RNA) where: Base-Base interactions energy: -388.041 where: short stacking energy: -153.840 Base-Backbone interact. energy: -0.006 local terms energy: -142.283571 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -46.991 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: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -430.749451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.749451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.350831 (E_RNA) where: Base-Base interactions energy: -308.866 where: short stacking energy: -113.295 Base-Backbone interact. energy: 1.014 local terms energy: -131.265598 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -432.397987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.397987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.838267 (E_RNA) where: Base-Base interactions energy: -319.652 where: short stacking energy: -117.267 Base-Backbone interact. energy: 0.007 local terms energy: -116.193271 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 3.440 (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: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -576.457070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.457070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.980444 (E_RNA) where: Base-Base interactions energy: -417.574 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.006 local terms energy: -159.400617 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -578.699762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.699762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.722644 (E_RNA) where: Base-Base interactions energy: -416.437 where: short stacking energy: -165.582 Base-Backbone interact. energy: -0.617 local terms energy: -161.668526 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -579.638802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.638802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.779386 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.115 local terms energy: -159.430938 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -563.939875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.939875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110707 (E_RNA) where: Base-Base interactions energy: -413.343 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.002 local terms energy: -150.765847 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -48.937 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -553.934547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.934547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.084735 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.001 local terms energy: -145.386627 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -44.670 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: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -532.128363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.128363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.185821 (E_RNA) where: Base-Base interactions energy: -388.573 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.003 local terms energy: -143.609141 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -44.580 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: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -535.892577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.892577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.115931 (E_RNA) where: Base-Base interactions energy: -401.608 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.006 local terms energy: -134.502498 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -46.484 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: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -533.086608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.086608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.425914 (E_RNA) where: Base-Base interactions energy: -385.653 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.015 local terms energy: -147.757738 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -46.309 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: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -445.666725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.666725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.143089 (E_RNA) where: Base-Base interactions energy: -328.928 where: short stacking energy: -130.723 Base-Backbone interact. energy: 1.072 local terms energy: -121.286861 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -437.735503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.735503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.865925 (E_RNA) where: Base-Base interactions energy: -330.318 where: short stacking energy: -124.438 Base-Backbone interact. energy: 2.726 local terms energy: -111.327950 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -583.088418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.088418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.436747 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -170.389 Base-Backbone interact. energy: -0.124 local terms energy: -159.705855 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -46.016 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: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -570.133078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.133078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241493 (E_RNA) where: Base-Base interactions energy: -415.499 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.003 local terms energy: -154.739356 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -46.731 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: 433 Temperature: 1.000000 Total energy: -561.676466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.676466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.943805 (E_RNA) where: Base-Base interactions energy: -404.953 where: short stacking energy: -163.251 Base-Backbone interact. energy: -0.002 local terms energy: -156.988658 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -48.019 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: 433 Temperature: 1.050000 Total energy: -557.250510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.250510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526230 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.013 local terms energy: -153.984884 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.122 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -540.795324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.795324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.353326 (E_RNA) where: Base-Base interactions energy: -395.901 where: short stacking energy: -153.797 Base-Backbone interact. energy: -0.156 local terms energy: -145.295807 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -42.273 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: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -543.094890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.094890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.147185 (E_RNA) where: Base-Base interactions energy: -399.194 where: short stacking energy: -154.825 Base-Backbone interact. energy: -0.045 local terms energy: -144.698653 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -551.777658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.777658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.963823 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.616 local terms energy: -151.605465 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -47.161 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -533.369620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.369620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.957235 (E_RNA) where: Base-Base interactions energy: -394.077 where: short stacking energy: -149.225 Base-Backbone interact. energy: -0.005 local terms energy: -140.422275 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -451.551302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.551302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.987390 (E_RNA) where: Base-Base interactions energy: -337.348 where: short stacking energy: -125.676 Base-Backbone interact. energy: -0.097 local terms energy: -116.542605 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 2.436 (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: 433 Temperature: 1.350000 Total energy: -462.287905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.287905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.575434 (E_RNA) where: Base-Base interactions energy: -345.597 where: short stacking energy: -132.262 Base-Backbone interact. energy: 0.115 local terms energy: -118.953053 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -583.073206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.073206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.167253 (E_RNA) where: Base-Base interactions energy: -412.475 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.001 local terms energy: -170.691255 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -51.028 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: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -569.866285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.866285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.235013 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.161 local terms energy: -158.616803 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.369 (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: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -557.034593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.034593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.289947 (E_RNA) where: Base-Base interactions energy: -393.860 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.249 local terms energy: -163.180355 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -50.481 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: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -560.466229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.466229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955825 (E_RNA) where: Base-Base interactions energy: -402.910 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.426 local terms energy: -158.548182 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -550.188589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.188589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.620692 (E_RNA) where: Base-Base interactions energy: -395.396 where: short stacking energy: -153.682 Base-Backbone interact. energy: -0.007 local terms energy: -156.065437 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -534.297793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.297793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.954443 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -151.923 Base-Backbone interact. energy: -0.109 local terms energy: -139.273042 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -43.451 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -542.423970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.423970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.689500 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -156.375 Base-Backbone interact. energy: -0.002 local terms energy: -144.061913 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -44.650 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: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -522.453570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.453570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.774397 (E_RNA) where: Base-Base interactions energy: -390.614 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.212 local terms energy: -131.948870 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -43.829 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: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -470.326820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.326820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.995435 (E_RNA) where: Base-Base interactions energy: -350.018 where: short stacking energy: -135.093 Base-Backbone interact. energy: 2.509 local terms energy: -131.464133 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -434.442522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.442522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.472970 (E_RNA) where: Base-Base interactions energy: -326.182 where: short stacking energy: -121.319 Base-Backbone interact. energy: 3.837 local terms energy: -114.128046 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -580.921553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.921553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.076109 (E_RNA) where: Base-Base interactions energy: -417.697 where: short stacking energy: -164.458 Base-Backbone interact. energy: -0.049 local terms energy: -163.330040 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -48.619 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: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -571.008237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.008237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.531872 (E_RNA) where: Base-Base interactions energy: -405.268 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.175 local terms energy: -166.327642 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -569.223342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.223342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.426757 (E_RNA) where: Base-Base interactions energy: -408.953 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.002 local terms energy: -160.471441 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -50.588 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: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -563.484746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.484746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.624632 (E_RNA) where: Base-Base interactions energy: -408.959 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.331 local terms energy: -154.334038 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -48.886 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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -551.817926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.817926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.949221 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.003 local terms energy: -153.913571 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -48.122 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: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -542.766108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.766108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.287876 (E_RNA) where: Base-Base interactions energy: -395.401 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.322 local terms energy: -147.565337 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -44.129 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: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -549.012376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.121247 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.002 local terms energy: -156.891114 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -47.844 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: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -516.146371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.146371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.279795 (E_RNA) where: Base-Base interactions energy: -383.787 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.363 local terms energy: -132.128978 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -43.895 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -459.198163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.198163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.846777 (E_RNA) where: Base-Base interactions energy: -335.448 where: short stacking energy: -131.560 Base-Backbone interact. energy: -0.081 local terms energy: -124.317819 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -25.177 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -33.762 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: 8 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -428.208609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.208609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.099228 (E_RNA) where: Base-Base interactions energy: -307.937 where: short stacking energy: -113.963 Base-Backbone interact. energy: -0.931 local terms energy: -123.231353 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -583.557662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.557662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.686907 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.001 local terms energy: -169.323890 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -574.498450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.498450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.088607 (E_RNA) where: Base-Base interactions energy: -417.102 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.002 local terms energy: -157.985265 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -47.399 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: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -565.203489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.203489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.416759 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.002 local terms energy: -157.764971 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -569.310837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.310837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.731356 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.607 local terms energy: -163.339387 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -49.155 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: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -548.984046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.984046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362343 (E_RNA) where: Base-Base interactions energy: -395.346 where: short stacking energy: -152.293 Base-Backbone interact. energy: -0.016 local terms energy: -154.000483 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -46.629 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -548.998171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.998171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265139 (E_RNA) where: Base-Base interactions energy: -408.420 where: short stacking energy: -158.494 Base-Backbone interact. energy: -0.011 local terms energy: -142.092629 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -535.674699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.674699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.136591 (E_RNA) where: Base-Base interactions energy: -389.008 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.111 local terms energy: -147.017986 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -47.171 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: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -538.377843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.377843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.881656 (E_RNA) where: Base-Base interactions energy: -395.688 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.481 local terms energy: -142.711966 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -48.709 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: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -430.373162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.373162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.742926 (E_RNA) where: Base-Base interactions energy: -331.650 where: short stacking energy: -117.681 Base-Backbone interact. energy: 1.582 local terms energy: -105.674619 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 5.370 (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: 436 Temperature: 1.350000 Total energy: -431.796978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.796978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.622753 (E_RNA) where: Base-Base interactions energy: -344.076 where: short stacking energy: -124.432 Base-Backbone interact. energy: 6.376 local terms energy: -95.922085 where: bonds (distance) C4'-P energy: -8.127 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 1.826 (S_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: 437 Temperature: 0.900000 Total energy: -572.206283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.206283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.325426 (E_RNA) where: Base-Base interactions energy: -413.187 where: short stacking energy: -165.035 Base-Backbone interact. energy: 0.764 local terms energy: -160.077650 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -569.296824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.296824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553810 (E_RNA) where: Base-Base interactions energy: -417.605 where: short stacking energy: -165.524 Base-Backbone interact. energy: -0.299 local terms energy: -152.244514 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -563.708783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.708783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.871608 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -166.356 Base-Backbone interact. energy: -0.241 local terms energy: -153.612431 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -47.875 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -564.809628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.809628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.328560 (E_RNA) where: Base-Base interactions energy: -409.232 where: short stacking energy: -159.385 Base-Backbone interact. energy: -0.002 local terms energy: -156.094750 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -46.219 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: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -542.157953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.157953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.519218 (E_RNA) where: Base-Base interactions energy: -393.905 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.033 local terms energy: -148.581260 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -45.116 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -540.946805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.946805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.408746 (E_RNA) where: Base-Base interactions energy: -394.411 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.036 local terms energy: -146.961200 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -46.240 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: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -537.079151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.079151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.289934 (E_RNA) where: Base-Base interactions energy: -387.631 where: short stacking energy: -153.090 Base-Backbone interact. energy: -0.019 local terms energy: -149.977741 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.211 (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: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -466.277412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.277412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.078309 (E_RNA) where: Base-Base interactions energy: -341.930 where: short stacking energy: -131.289 Base-Backbone interact. energy: 0.239 local terms energy: -125.386978 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -520.126136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.126136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.390707 (E_RNA) where: Base-Base interactions energy: -375.116 where: short stacking energy: -147.406 Base-Backbone interact. energy: -0.002 local terms energy: -146.183924 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -445.240607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.240607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.162987 (E_RNA) where: Base-Base interactions energy: -323.907 where: short stacking energy: -117.037 Base-Backbone interact. energy: 0.946 local terms energy: -129.202240 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 6.922 (S_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: 438 Temperature: 0.900000 Total energy: -579.495683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.495683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.725753 (E_RNA) where: Base-Base interactions energy: -419.320 where: short stacking energy: -164.139 Base-Backbone interact. energy: 0.582 local terms energy: -160.988221 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -51.681 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -573.101937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.101937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403535 (E_RNA) where: Base-Base interactions energy: -409.137 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.003 local terms energy: -164.695207 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -558.228055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.228055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.782952 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.001 local terms energy: -153.913135 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -545.945642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.945642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.391265 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.616 local terms energy: -146.418506 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -43.835 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: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -553.729791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.729791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060143 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -158.208 Base-Backbone interact. energy: -0.281 local terms energy: -153.453860 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -44.992 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: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -537.898335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.898335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.278716 (E_RNA) where: Base-Base interactions energy: -391.807 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.023 local terms energy: -146.448595 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -45.156 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: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -538.158417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.158417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.513925 (E_RNA) where: Base-Base interactions energy: -387.049 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.001 local terms energy: -151.464535 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -47.644 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: 438 Temperature: 1.250000 Total energy: -451.949346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.949346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.774436 (E_RNA) where: Base-Base interactions energy: -349.070 where: short stacking energy: -131.744 Base-Backbone interact. energy: 2.201 local terms energy: -110.905449 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 5.825 (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: 3 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -510.694018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.694018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.134822 (E_RNA) where: Base-Base interactions energy: -383.748 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.022 local terms energy: -128.020874 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -426.142637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.142637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.795122 (E_RNA) where: Base-Base interactions energy: -305.460 where: short stacking energy: -124.298 Base-Backbone interact. energy: 0.509 local terms energy: -123.970471 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -577.428645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.428645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649670 (E_RNA) where: Base-Base interactions energy: -413.982 where: short stacking energy: -165.500 Base-Backbone interact. energy: -0.011 local terms energy: -164.152855 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -568.053692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.555063 (E_RNA) where: Base-Base interactions energy: -410.393 where: short stacking energy: -161.232 Base-Backbone interact. energy: -0.003 local terms energy: -158.832563 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -560.571193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.077986 (E_RNA) where: Base-Base interactions energy: -408.566 where: short stacking energy: -160.571 Base-Backbone interact. energy: -0.003 local terms energy: -152.796597 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -559.369484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.369484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.763257 (E_RNA) where: Base-Base interactions energy: -405.773 where: short stacking energy: -161.516 Base-Backbone interact. energy: -0.001 local terms energy: -153.989888 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -47.458 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -543.491044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.491044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.049986 (E_RNA) where: Base-Base interactions energy: -400.135 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.206 local terms energy: -143.708568 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -47.449 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: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -549.949085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.949085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.281401 (E_RNA) where: Base-Base interactions energy: -408.791 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.006 local terms energy: -141.485064 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -48.560 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: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -529.138933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.138933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.600321 (E_RNA) where: Base-Base interactions energy: -383.689 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.046 local terms energy: -145.865445 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -42.457 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: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -525.243668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.243668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.528121 (E_RNA) where: Base-Base interactions energy: -382.654 where: short stacking energy: -141.705 Base-Backbone interact. energy: -0.303 local terms energy: -142.571915 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -41.562 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: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -469.882082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.882082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.672072 (E_RNA) where: Base-Base interactions energy: -350.874 where: short stacking energy: -133.235 Base-Backbone interact. energy: 0.115 local terms energy: -119.912581 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -33.802 Dist. restrs. and SS energy: 0.790 (S_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: -441.799208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.799208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.874905 (E_RNA) where: Base-Base interactions energy: -337.968 where: short stacking energy: -120.453 Base-Backbone interact. energy: 0.240 local terms energy: -105.852268 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -576.829112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.829112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.924540 (E_RNA) where: Base-Base interactions energy: -414.192 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.001 local terms energy: -162.731025 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -47.662 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: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -560.225540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.225540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511790 (E_RNA) where: Base-Base interactions energy: -404.200 where: short stacking energy: -159.951 Base-Backbone interact. energy: -0.253 local terms energy: -156.058978 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -44.756 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: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -551.407865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.407865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.770983 (E_RNA) where: Base-Base interactions energy: -397.283 where: short stacking energy: -156.728 Base-Backbone interact. energy: -0.475 local terms energy: -154.013216 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -45.857 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: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -551.800549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.800549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.960181 (E_RNA) where: Base-Base interactions energy: -399.329 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.028 local terms energy: -152.602948 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.036 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -539.387545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.387545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.561867 (E_RNA) where: Base-Base interactions energy: -397.564 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.825 local terms energy: -141.173382 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -42.767 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -548.217408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.833836 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.015 local terms energy: -151.561378 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -47.422 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: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -526.698364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.698364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.977673 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -148.784 Base-Backbone interact. energy: -0.007 local terms energy: -145.052036 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -43.255 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: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -519.917044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.917044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.231918 (E_RNA) where: Base-Base interactions energy: -393.176 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.162 local terms energy: -130.436595 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.543 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -450.427499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.427499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.260708 (E_RNA) where: Base-Base interactions energy: -331.152 where: short stacking energy: -127.888 Base-Backbone interact. energy: -0.038 local terms energy: -122.070618 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 2.833 (S_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: 440 Temperature: 1.350000 Total energy: -449.151177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.151177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.872880 (E_RNA) where: Base-Base interactions energy: -329.854 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.132 local terms energy: -124.887208 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -574.503088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.687423 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.299 local terms energy: -168.269258 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -33.562 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -29.061 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -568.421806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.421806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.642368 (E_RNA) where: Base-Base interactions energy: -411.432 where: short stacking energy: -157.978 Base-Backbone interact. energy: -0.026 local terms energy: -157.185026 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -47.960 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -554.173328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608176 (E_RNA) where: Base-Base interactions energy: -399.879 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.021 local terms energy: -154.708370 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -44.884 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: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -558.307296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.307296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.634650 (E_RNA) where: Base-Base interactions energy: -405.873 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.008 local terms energy: -152.753250 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -46.727 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: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -561.727274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.820600 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.002 local terms energy: -159.213822 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -48.400 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: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -539.526595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.526595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.731046 (E_RNA) where: Base-Base interactions energy: -395.358 where: short stacking energy: -150.008 Base-Backbone interact. energy: -0.656 local terms energy: -143.716969 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -47.010 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: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -542.993996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.993996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.166141 (E_RNA) where: Base-Base interactions energy: -398.032 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.003 local terms energy: -145.131055 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -46.044 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: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -522.047323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.505577 (E_RNA) where: Base-Base interactions energy: -380.529 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.336 local terms energy: -141.640346 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -43.328 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: 441 Temperature: 1.300000 Total energy: -450.329143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.329143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.126276 (E_RNA) where: Base-Base interactions energy: -330.781 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.299 local terms energy: -120.046213 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -29.632 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: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -441.535658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.535658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.649434 (E_RNA) where: Base-Base interactions energy: -321.938 where: short stacking energy: -120.586 Base-Backbone interact. energy: -0.352 local terms energy: -122.359883 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -31.933 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: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -578.842972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.842972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.044581 (E_RNA) where: Base-Base interactions energy: -415.868 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.604 local terms energy: -162.572720 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.254 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: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -571.634334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.634334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.955783 (E_RNA) where: Base-Base interactions energy: -404.098 where: short stacking energy: -158.834 Base-Backbone interact. energy: -0.017 local terms energy: -167.841023 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -48.996 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: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -566.925301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.925301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.095684 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.002 local terms energy: -159.905290 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.039 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: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -554.430267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.430267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.779461 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -149.665 Base-Backbone interact. energy: -1.374 local terms energy: -159.472187 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -46.717 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: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -546.574592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.574592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.646020 (E_RNA) where: Base-Base interactions energy: -401.889 where: short stacking energy: -151.147 Base-Backbone interact. energy: -0.294 local terms energy: -145.788692 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -539.638275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.638275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.918695 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.003 local terms energy: -145.492121 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -46.312 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -516.040845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.040845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.239745 (E_RNA) where: Base-Base interactions energy: -377.163 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.135 local terms energy: -138.942202 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -42.070 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: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -529.143508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.396051 (E_RNA) where: Base-Base interactions energy: -384.898 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.134 local terms energy: -144.363887 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -47.747 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: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -445.398695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.398695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.952634 (E_RNA) where: Base-Base interactions energy: -318.953 where: short stacking energy: -120.234 Base-Backbone interact. energy: 0.905 local terms energy: -131.019643 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -436.630176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.630176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.166304 (E_RNA) where: Base-Base interactions energy: -317.832 where: short stacking energy: -117.298 Base-Backbone interact. energy: 1.344 local terms energy: -124.520959 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -578.549224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.637037 (E_RNA) where: Base-Base interactions energy: -411.832 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.298 local terms energy: -166.985335 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -567.833651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.833651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932018 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.557 local terms energy: -145.035823 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -48.859 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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -562.598051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.598051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867396 (E_RNA) where: Base-Base interactions energy: -412.027 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.021 local terms energy: -150.819235 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -46.401 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: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -557.910547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.910547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.227545 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.149 local terms energy: -152.497902 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -542.796211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.796211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.028537 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.006 local terms energy: -144.056395 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -45.703 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: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -550.993345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.993345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.082741 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.083 local terms energy: -143.022937 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -44.534 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: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -514.883253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.883253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.240994 (E_RNA) where: Base-Base interactions energy: -383.445 where: short stacking energy: -145.583 Base-Backbone interact. energy: -0.008 local terms energy: -131.816561 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -532.182472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.182472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422331 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -152.967 Base-Backbone interact. energy: -0.015 local terms energy: -140.304392 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -47.572 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: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -473.783661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.783661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.507669 (E_RNA) where: Base-Base interactions energy: -348.746 where: short stacking energy: -133.208 Base-Backbone interact. energy: 1.242 local terms energy: -127.002926 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -26.536 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -37.712 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: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -436.861357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.861357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.030446 (E_RNA) where: Base-Base interactions energy: -328.675 where: short stacking energy: -128.873 Base-Backbone interact. energy: -0.598 local terms energy: -111.757155 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 4.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -574.141541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.141541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.250764 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -166.165 Base-Backbone interact. energy: -0.023 local terms energy: -155.200748 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -52.340 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.827 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -563.524346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.524346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.625097 (E_RNA) where: Base-Base interactions energy: -410.287 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.003 local terms energy: -153.508257 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -562.656274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.656274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149764 (E_RNA) where: Base-Base interactions energy: -406.872 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.350 local terms energy: -156.763314 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -34.818 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -571.736333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.736333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.175928 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -159.626 Base-Backbone interact. energy: -0.006 local terms energy: -162.977211 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -557.400956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.400956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.628436 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -160.298 Base-Backbone interact. energy: -0.789 local terms energy: -150.669679 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.291 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -546.133743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.133743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.277587 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.009 local terms energy: -150.346533 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -47.490 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: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -533.626575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.626575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.822640 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.085 local terms energy: -148.221085 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -40.176 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: 444 Temperature: 1.250000 Total energy: -529.465835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.465835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.857661 (E_RNA) where: Base-Base interactions energy: -389.216 where: short stacking energy: -147.535 Base-Backbone interact. energy: -0.126 local terms energy: -142.141146 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -466.798988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.798988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.953524 (E_RNA) where: Base-Base interactions energy: -345.328 where: short stacking energy: -130.526 Base-Backbone interact. energy: -0.244 local terms energy: -123.381418 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -443.873923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.873923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.679752 (E_RNA) where: Base-Base interactions energy: -332.721 where: short stacking energy: -126.187 Base-Backbone interact. energy: -1.239 local terms energy: -112.719120 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 2.806 (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: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -581.103936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.103936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.187283 (E_RNA) where: Base-Base interactions energy: -407.964 where: short stacking energy: -164.122 Base-Backbone interact. energy: -0.589 local terms energy: -172.634252 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -50.413 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -561.713315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.713315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.851579 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.508 local terms energy: -158.167466 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -46.968 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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -564.919055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.919055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.353275 (E_RNA) where: Base-Base interactions energy: -411.971 where: short stacking energy: -159.766 Base-Backbone interact. energy: -0.468 local terms energy: -152.913983 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -48.298 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: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -554.844702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.844702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.969861 (E_RNA) where: Base-Base interactions energy: -401.785 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.001 local terms energy: -155.281634 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -44.700 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.098 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -547.016643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.016643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.576319 (E_RNA) where: Base-Base interactions energy: -394.005 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.337 local terms energy: -153.235050 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -45.652 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: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -529.624258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.624258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.062767 (E_RNA) where: Base-Base interactions energy: -383.738 where: short stacking energy: -149.432 Base-Backbone interact. energy: -0.582 local terms energy: -145.857417 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -527.731098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.731098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.930110 (E_RNA) where: Base-Base interactions energy: -383.595 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.084 local terms energy: -144.250661 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -46.805 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: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -516.381723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.381723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.753348 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.301 local terms energy: -136.779806 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -40.919 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -464.418477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.418477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462982 (E_RNA) where: Base-Base interactions energy: -338.379 where: short stacking energy: -126.321 Base-Backbone interact. energy: -1.409 local terms energy: -126.675235 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 2.045 (S_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: 445 Temperature: 1.350000 Total energy: -430.690195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.690195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.809094 (E_RNA) where: Base-Base interactions energy: -321.060 where: short stacking energy: -115.893 Base-Backbone interact. energy: -0.366 local terms energy: -112.382635 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -29.290 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -574.675295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.675295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.850301 (E_RNA) where: Base-Base interactions energy: -414.160 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.023 local terms energy: -160.667072 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -48.062 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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -569.605703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.635568 (E_RNA) where: Base-Base interactions energy: -399.063 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.361 local terms energy: -170.858313 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -566.762617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.762617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.881039 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.003 local terms energy: -158.422538 where: bonds (distance) C4'-P energy: -29.810 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -558.985626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450559 (E_RNA) where: Base-Base interactions energy: -398.060 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.048 local terms energy: -161.342539 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -46.241 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -526.722379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.722379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.426402 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -152.263 Base-Backbone interact. energy: 0.809 local terms energy: -140.662839 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -44.885 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: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -539.567991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.567991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.760454 (E_RNA) where: Base-Base interactions energy: -390.749 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.197 local terms energy: -148.814740 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -46.197 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: 7, replica: 9 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -538.087514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.087514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.414842 (E_RNA) where: Base-Base interactions energy: -391.240 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.131 local terms energy: -147.043971 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -47.450 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: 446 Temperature: 1.250000 Total energy: -537.972376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.972376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.658033 (E_RNA) where: Base-Base interactions energy: -390.396 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.128 local terms energy: -148.134863 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -462.426448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.426448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.134511 (E_RNA) where: Base-Base interactions energy: -342.099 where: short stacking energy: -122.911 Base-Backbone interact. energy: -0.292 local terms energy: -122.743007 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -465.262852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.262852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.904937 (E_RNA) where: Base-Base interactions energy: -341.483 where: short stacking energy: -131.616 Base-Backbone interact. energy: 0.020 local terms energy: -125.442216 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -571.725244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.725244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.018434 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.482 local terms energy: -164.715733 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -46.333 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: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -574.409930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.659183 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -166.499 Base-Backbone interact. energy: -0.046 local terms energy: -165.884004 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -51.063 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: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -555.223324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.223324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.400041 (E_RNA) where: Base-Base interactions energy: -402.028 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.021 local terms energy: -153.351746 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -48.096 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -545.361553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.361553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750941 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -159.929 Base-Backbone interact. energy: 2.954 local terms energy: -141.431035 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -42.686 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -537.050113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.050113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.172539 (E_RNA) where: Base-Base interactions energy: -399.167 where: short stacking energy: -157.303 Base-Backbone interact. energy: -0.012 local terms energy: -137.993818 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -49.300 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: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -543.058650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.058650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.902728 (E_RNA) where: Base-Base interactions energy: -393.910 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.015 local terms energy: -149.977189 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -43.768 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -545.427442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.427442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.669952 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -155.852 Base-Backbone interact. energy: -0.042 local terms energy: -146.801033 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -46.230 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: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -516.355557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.355557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.910881 (E_RNA) where: Base-Base interactions energy: -385.874 where: short stacking energy: -148.619 Base-Backbone interact. energy: -0.026 local terms energy: -131.010995 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -44.309 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: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -470.520631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.520631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.429964 (E_RNA) where: Base-Base interactions energy: -338.277 where: short stacking energy: -126.980 Base-Backbone interact. energy: -0.785 local terms energy: -133.368203 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -469.514638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.514638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.778660 (E_RNA) where: Base-Base interactions energy: -349.709 where: short stacking energy: -140.737 Base-Backbone interact. energy: 0.749 local terms energy: -122.818161 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -579.213802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.213802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.627441 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -170.901 Base-Backbone interact. energy: -0.124 local terms energy: -161.497631 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -50.037 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -561.419614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.419614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.656152 (E_RNA) where: Base-Base interactions energy: -404.871 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.003 local terms energy: -157.924551 where: bonds (distance) C4'-P energy: -25.123 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -552.435817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.435817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.901065 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.004 local terms energy: -152.182200 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -45.497 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: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -551.047075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.047075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.317925 (E_RNA) where: Base-Base interactions energy: -396.549 where: short stacking energy: -156.431 Base-Backbone interact. energy: -0.294 local terms energy: -155.221258 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.271 (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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -552.534467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.534467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.938291 (E_RNA) where: Base-Base interactions energy: -398.448 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.001 local terms energy: -155.191648 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -540.530700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.530700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.794866 (E_RNA) where: Base-Base interactions energy: -393.813 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.009 local terms energy: -146.972825 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -45.381 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: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -533.510166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.510166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.138252 (E_RNA) where: Base-Base interactions energy: -382.076 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.038 local terms energy: -152.023544 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -45.223 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -513.765511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.765511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.072819 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -137.421 Base-Backbone interact. energy: -0.014 local terms energy: -133.260110 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -47.269 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: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -478.850563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.850563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.920419 (E_RNA) where: Base-Base interactions energy: -355.954 where: short stacking energy: -130.222 Base-Backbone interact. energy: 0.242 local terms energy: -124.208385 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -36.488 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: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -439.502823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.502823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.244639 (E_RNA) where: Base-Base interactions energy: -325.277 where: short stacking energy: -120.087 Base-Backbone interact. energy: -0.607 local terms energy: -118.360721 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 4.742 (S_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: 449 Temperature: 0.900000 Total energy: -574.850023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.850023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.350528 (E_RNA) where: Base-Base interactions energy: -407.785 where: short stacking energy: -165.439 Base-Backbone interact. energy: -0.123 local terms energy: -167.606132 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -562.920702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.920702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.149891 (E_RNA) where: Base-Base interactions energy: -405.816 where: short stacking energy: -157.060 Base-Backbone interact. energy: -1.656 local terms energy: -155.678613 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -49.517 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -560.003252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.003252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.385487 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.241 local terms energy: -161.508629 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -562.510099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.722663 (E_RNA) where: Base-Base interactions energy: -401.893 where: short stacking energy: -159.413 Base-Backbone interact. energy: -0.246 local terms energy: -160.583686 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -46.996 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -542.371131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.371131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.647313 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.604 local terms energy: -152.888951 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -535.708950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.708950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.988146 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -150.440 Base-Backbone interact. energy: -0.241 local terms energy: -141.225682 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -45.179 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: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -535.782352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.782352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.202795 (E_RNA) where: Base-Base interactions energy: -397.265 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.057 local terms energy: -138.880403 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -48.012 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -529.596395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.596395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795578 (E_RNA) where: Base-Base interactions energy: -378.921 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.004 local terms energy: -150.870303 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -47.528 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: 449 Temperature: 1.300000 Total energy: -470.483953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.483953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.871872 (E_RNA) where: Base-Base interactions energy: -352.073 where: short stacking energy: -131.711 Base-Backbone interact. energy: 6.687 local terms energy: -125.485125 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -35.816 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -430.504904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.504904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.562066 (E_RNA) where: Base-Base interactions energy: -325.662 where: short stacking energy: -119.567 Base-Backbone interact. energy: -1.252 local terms energy: -107.107084 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -566.922623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.922623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.229657 (E_RNA) where: Base-Base interactions energy: -406.912 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.001 local terms energy: -160.316608 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -45.764 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -565.099775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.099775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.438928 (E_RNA) where: Base-Base interactions energy: -406.090 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.002 local terms energy: -159.346006 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -46.630 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: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -562.909575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.909575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336911 (E_RNA) where: Base-Base interactions energy: -408.090 where: short stacking energy: -161.936 Base-Backbone interact. energy: -0.658 local terms energy: -154.589454 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -44.905 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: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -550.910014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.910014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.282642 (E_RNA) where: Base-Base interactions energy: -409.986 where: short stacking energy: -159.718 Base-Backbone interact. energy: -0.189 local terms energy: -141.107587 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -45.499 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: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -543.013733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.013733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.287245 (E_RNA) where: Base-Base interactions energy: -395.303 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.228 local terms energy: -148.818485 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -542.219696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.219696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.394970 (E_RNA) where: Base-Base interactions energy: -392.990 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.042 local terms energy: -149.363460 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -43.977 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: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -527.275382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.275382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.326340 (E_RNA) where: Base-Base interactions energy: -383.082 where: short stacking energy: -142.941 Base-Backbone interact. energy: -0.290 local terms energy: -143.953866 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -44.977 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: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -523.321870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.321870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.593757 (E_RNA) where: Base-Base interactions energy: -385.026 where: short stacking energy: -147.239 Base-Backbone interact. energy: -0.607 local terms energy: -137.960634 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -44.476 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: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -482.115073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.115073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.750372 (E_RNA) where: Base-Base interactions energy: -368.870 where: short stacking energy: -138.989 Base-Backbone interact. energy: 2.897 local terms energy: -116.776673 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -448.189055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.189055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.697378 (E_RNA) where: Base-Base interactions energy: -323.807 where: short stacking energy: -121.574 Base-Backbone interact. energy: 0.376 local terms energy: -127.266889 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -34.327 Dist. restrs. and SS energy: 2.508 (S_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: 451 Temperature: 0.900000 Total energy: -566.327851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.327851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.507195 (E_RNA) where: Base-Base interactions energy: -412.110 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.882 local terms energy: -153.515111 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -45.552 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -574.775223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.775223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.050035 (E_RNA) where: Base-Base interactions energy: -417.102 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.292 local terms energy: -157.656494 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -49.929 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: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -572.169355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.169355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.338726 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -160.723 Base-Backbone interact. energy: -0.647 local terms energy: -161.953009 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -48.442 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: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -557.147035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.147035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.236874 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -159.263 Base-Backbone interact. energy: -0.064 local terms energy: -144.531617 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -45.491 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -563.420177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.791879 (E_RNA) where: Base-Base interactions energy: -409.684 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.083 local terms energy: -154.375298 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -528.930384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.930384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.068058 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.007 local terms energy: -143.959620 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -42.159 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: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -540.016941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.016941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238837 (E_RNA) where: Base-Base interactions energy: -390.024 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.415 local terms energy: -149.799707 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -45.063 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: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -473.088951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.088951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.459165 (E_RNA) where: Base-Base interactions energy: -346.028 where: short stacking energy: -130.015 Base-Backbone interact. energy: 1.604 local terms energy: -130.034670 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -510.889118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.889118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.267755 (E_RNA) where: Base-Base interactions energy: -362.117 where: short stacking energy: -137.878 Base-Backbone interact. energy: -0.005 local terms energy: -149.145842 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -44.560 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: 10, replica: 8 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -450.324259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.324259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.602616 (E_RNA) where: Base-Base interactions energy: -331.231 where: short stacking energy: -124.474 Base-Backbone interact. energy: -0.636 local terms energy: -124.736470 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 6.278 (S_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: 452 Temperature: 0.900000 Total energy: -583.062015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.062015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.106997 (E_RNA) where: Base-Base interactions energy: -417.511 where: short stacking energy: -162.423 Base-Backbone interact. energy: -0.001 local terms energy: -166.461409 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -561.058432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.058432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.241997 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -159.756 Base-Backbone interact. energy: -0.001 local terms energy: -155.258893 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -560.819243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.819243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.949180 (E_RNA) where: Base-Base interactions energy: -403.409 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.004 local terms energy: -157.536042 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -48.570 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: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -541.562452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.562452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.642209 (E_RNA) where: Base-Base interactions energy: -395.793 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.220 local terms energy: -145.628634 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -45.552 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: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -550.377326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.377326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.774496 (E_RNA) where: Base-Base interactions energy: -395.476 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.578 local terms energy: -155.055649 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -540.498711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.498711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.260957 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.093 local terms energy: -155.548579 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -34.386 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -44.669 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: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -544.389201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.389201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.603229 (E_RNA) where: Base-Base interactions energy: -400.678 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.003 local terms energy: -143.921718 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -44.652 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: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -492.731894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.731894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.063992 (E_RNA) where: Base-Base interactions energy: -363.657 where: short stacking energy: -133.994 Base-Backbone interact. energy: 0.208 local terms energy: -130.615181 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -512.160408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.160408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.588574 (E_RNA) where: Base-Base interactions energy: -377.092 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.029 local terms energy: -136.076343 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -450.613405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.613405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.853016 (E_RNA) where: Base-Base interactions energy: -332.515 where: short stacking energy: -116.033 Base-Backbone interact. energy: -1.151 local terms energy: -118.186818 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -33.363 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -581.153731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.153731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.517923 (E_RNA) where: Base-Base interactions energy: -412.397 where: short stacking energy: -165.508 Base-Backbone interact. energy: -0.000 local terms energy: -169.120802 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -47.550 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: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -552.393183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.393183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.475573 (E_RNA) where: Base-Base interactions energy: -398.071 where: short stacking energy: -152.291 Base-Backbone interact. energy: -0.314 local terms energy: -154.236802 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -560.893735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.893735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.536929 (E_RNA) where: Base-Base interactions energy: -398.640 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.002 local terms energy: -163.080459 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.643 (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: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -560.496112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.496112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.598285 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -168.029 Base-Backbone interact. energy: -0.001 local terms energy: -146.643430 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -51.990 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: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -540.575003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.575003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.965721 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -155.564 Base-Backbone interact. energy: -0.004 local terms energy: -144.703727 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -44.986 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -546.124396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.124396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.489813 (E_RNA) where: Base-Base interactions energy: -390.023 where: short stacking energy: -151.100 Base-Backbone interact. energy: -0.002 local terms energy: -156.465341 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -46.032 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: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -548.333699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.333699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.818472 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.007 local terms energy: -154.180635 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -45.701 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: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -478.851182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.851182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.227785 (E_RNA) where: Base-Base interactions energy: -356.082 where: short stacking energy: -137.433 Base-Backbone interact. energy: 0.799 local terms energy: -123.945100 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -26.772 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -36.702 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: 9, replica: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -517.328917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.328917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.383207 (E_RNA) where: Base-Base interactions energy: -380.452 where: short stacking energy: -149.537 Base-Backbone interact. energy: -0.446 local terms energy: -137.486115 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 1.054 (S_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: 453 Temperature: 1.350000 Total energy: -455.477039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.477039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.332193 (E_RNA) where: Base-Base interactions energy: -337.589 where: short stacking energy: -123.348 Base-Backbone interact. energy: -1.494 local terms energy: -120.248697 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 3.855 (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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -571.065972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.065972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.413207 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -169.690 Base-Backbone interact. energy: -0.002 local terms energy: -158.609226 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -581.861396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.861396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.089774 (E_RNA) where: Base-Base interactions energy: -414.481 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.001 local terms energy: -167.607433 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -47.420 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -570.651723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.651723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.031167 (E_RNA) where: Base-Base interactions energy: -407.550 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.676 local terms energy: -163.197316 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -553.485446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.485446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.668741 (E_RNA) where: Base-Base interactions energy: -392.924 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.512 local terms energy: -160.232588 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -46.722 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: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -556.143677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.143677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.201114 (E_RNA) where: Base-Base interactions energy: -394.849 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.495 local terms energy: -160.856946 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -48.404 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: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -534.849599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.849599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.419542 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -158.210 Base-Backbone interact. energy: -0.297 local terms energy: -141.694323 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -48.174 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: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -533.762238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.762238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.965333 (E_RNA) where: Base-Base interactions energy: -388.457 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.013 local terms energy: -145.495505 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -46.334 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: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -494.842794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.842794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.246142 (E_RNA) where: Base-Base interactions energy: -358.762 where: short stacking energy: -122.895 Base-Backbone interact. energy: -0.166 local terms energy: -136.318244 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -35.042 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: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -517.502100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.502100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.813538 (E_RNA) where: Base-Base interactions energy: -385.179 where: short stacking energy: -150.140 Base-Backbone interact. energy: 0.837 local terms energy: -133.472000 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -39.957 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: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -440.123019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.123019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.603482 (E_RNA) where: Base-Base interactions energy: -331.222 where: short stacking energy: -125.956 Base-Backbone interact. energy: -0.371 local terms energy: -114.010905 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 5.480 (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: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -577.307534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.307534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.526431 (E_RNA) where: Base-Base interactions energy: -420.342 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.015 local terms energy: -160.485963 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.316 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -573.413502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.413502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.822330 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -165.913 Base-Backbone interact. energy: -0.213 local terms energy: -157.216309 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -50.651 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: 455 Temperature: 1.000000 Total energy: -560.213933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.213933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313386 (E_RNA) where: Base-Base interactions energy: -400.199 where: short stacking energy: -162.768 Base-Backbone interact. energy: -0.612 local terms energy: -159.502289 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -47.923 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: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -551.791757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.791757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.998203 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.006 local terms energy: -154.743290 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.010 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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -554.756178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.756178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.072409 (E_RNA) where: Base-Base interactions energy: -394.181 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.081 local terms energy: -160.810808 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -47.622 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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -542.079205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.079205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.320065 (E_RNA) where: Base-Base interactions energy: -395.368 where: short stacking energy: -151.434 Base-Backbone interact. energy: -0.009 local terms energy: -146.943051 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -45.585 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: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -525.372724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.372724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.645617 (E_RNA) where: Base-Base interactions energy: -378.316 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.015 local terms energy: -147.314935 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -47.483 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: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -526.857522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.857522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.520093 (E_RNA) where: Base-Base interactions energy: -390.025 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.005 local terms energy: -137.489295 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.663 (S_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: 455 Temperature: 1.300000 Total energy: -475.069442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.069442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.839358 (E_RNA) where: Base-Base interactions energy: -350.868 where: short stacking energy: -131.454 Base-Backbone interact. energy: 0.402 local terms energy: -125.372827 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -35.837 Dist. restrs. and SS energy: 0.770 (S_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: 455 Temperature: 1.350000 Total energy: -446.130726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.130726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.087297 (E_RNA) where: Base-Base interactions energy: -326.112 where: short stacking energy: -127.805 Base-Backbone interact. energy: -0.835 local terms energy: -123.140271 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -586.464976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.464976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.654547 (E_RNA) where: Base-Base interactions energy: -416.779 where: short stacking energy: -164.592 Base-Backbone interact. energy: -0.003 local terms energy: -169.872133 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -33.123 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -51.590 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: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -567.476567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.476567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.743381 (E_RNA) where: Base-Base interactions energy: -405.518 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.014 local terms energy: -162.219846 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -572.857405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.857405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.196352 (E_RNA) where: Base-Base interactions energy: -406.765 where: short stacking energy: -162.237 Base-Backbone interact. energy: -0.001 local terms energy: -167.160181 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -567.349900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.349900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767638 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -160.941 Base-Backbone interact. energy: -0.047 local terms energy: -160.854639 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.939 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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -558.746644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.746644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.024947 (E_RNA) where: Base-Base interactions energy: -400.538 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.069 local terms energy: -158.800368 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -532.853249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.853249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.011947 (E_RNA) where: Base-Base interactions energy: -390.539 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.001 local terms energy: -142.472112 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -43.941 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: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -522.263398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.263398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.872562 (E_RNA) where: Base-Base interactions energy: -388.452 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.008 local terms energy: -134.412846 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -43.118 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: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -518.304650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.304650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.568367 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -149.010 Base-Backbone interact. energy: -0.213 local terms energy: -136.791442 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -43.970 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: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -448.688846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.688846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.322012 (E_RNA) where: Base-Base interactions energy: -330.185 where: short stacking energy: -118.512 Base-Backbone interact. energy: 3.033 local terms energy: -122.170113 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -32.137 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: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -447.132048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.132048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.733160 (E_RNA) where: Base-Base interactions energy: -348.690 where: short stacking energy: -125.731 Base-Backbone interact. energy: 2.233 local terms energy: -102.276237 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -13.620 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -31.704 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -578.952171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.952171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.225870 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -165.833 Base-Backbone interact. energy: -0.002 local terms energy: -168.510263 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -47.138 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: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -567.871087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.871087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.108472 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -167.722 Base-Backbone interact. energy: -0.376 local terms energy: -151.813343 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -45.918 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -557.110412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.110412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.358793 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.012 local terms energy: -152.381549 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.194 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: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -555.433783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.433783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.855272 (E_RNA) where: Base-Base interactions energy: -395.459 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.001 local terms energy: -160.395391 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.433 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: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -540.213062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.213062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.402844 (E_RNA) where: Base-Base interactions energy: -392.584 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.027 local terms energy: -147.792226 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -45.780 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: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -534.102108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.102108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.878856 (E_RNA) where: Base-Base interactions energy: -390.158 where: short stacking energy: -151.801 Base-Backbone interact. energy: -0.001 local terms energy: -144.720277 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -43.834 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: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -534.961794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.961794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.323107 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.007 local terms energy: -156.058541 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -526.258201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.258201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.603332 (E_RNA) where: Base-Base interactions energy: -382.952 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.869 local terms energy: -142.781886 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -46.248 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: 9, replica: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -452.003003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.003003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.459498 (E_RNA) where: Base-Base interactions energy: -329.691 where: short stacking energy: -122.693 Base-Backbone interact. energy: -0.329 local terms energy: -123.439877 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -29.498 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -442.955846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.955846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.809011 (E_RNA) where: Base-Base interactions energy: -329.719 where: short stacking energy: -120.425 Base-Backbone interact. energy: -1.779 local terms energy: -114.311266 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 2.853 (S_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: 458 Temperature: 0.900000 Total energy: -580.291263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.291263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.510537 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.415 local terms energy: -167.558606 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -49.753 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: 2, replica: 1 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -574.853121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.853121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.964370 (E_RNA) where: Base-Base interactions energy: -408.501 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.001 local terms energy: -166.462414 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -47.571 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -561.878407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.878407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.998044 (E_RNA) where: Base-Base interactions energy: -411.755 where: short stacking energy: -163.401 Base-Backbone interact. energy: -0.403 local terms energy: -149.840341 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -45.217 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -567.896679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.896679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.966276 (E_RNA) where: Base-Base interactions energy: -417.547 where: short stacking energy: -165.050 Base-Backbone interact. energy: -0.000 local terms energy: -150.418706 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -48.121 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: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -555.665674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.737342 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -161.774 Base-Backbone interact. energy: 0.062 local terms energy: -148.608969 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -44.908 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: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -526.164523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.164523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.458659 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -149.579 Base-Backbone interact. energy: -0.229 local terms energy: -139.738766 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -41.049 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: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -535.937861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.937861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.261012 (E_RNA) where: Base-Base interactions energy: -387.844 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.190 local terms energy: -148.226678 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -45.020 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: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -529.402825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.402825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.870638 (E_RNA) where: Base-Base interactions energy: -376.360 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.002 local terms energy: -153.508867 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -43.685 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -458.238210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.238210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.765667 (E_RNA) where: Base-Base interactions energy: -347.647 where: short stacking energy: -119.238 Base-Backbone interact. energy: 2.996 local terms energy: -114.115051 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -30.622 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: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -443.339319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.339319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.504497 (E_RNA) where: Base-Base interactions energy: -315.251 where: short stacking energy: -113.561 Base-Backbone interact. energy: -0.819 local terms energy: -128.434976 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 1.165 (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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -575.681886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.848891 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.008 local terms energy: -155.589134 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -47.931 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: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -567.370421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.370421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.707385 (E_RNA) where: Base-Base interactions energy: -413.410 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.047 local terms energy: -154.250109 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -50.178 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: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -559.857968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.857968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.306290 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.156 local terms energy: -156.510229 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.448 (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: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -563.226942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.226942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.268331 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.335 local terms energy: -155.780898 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -51.516 Dist. restrs. and SS energy: 0.041 (S_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: 459 Temperature: 1.100000 Total energy: -542.927347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.927347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.472453 (E_RNA) where: Base-Base interactions energy: -400.490 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.203 local terms energy: -142.779967 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -43.229 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: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -547.878683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.878683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.203740 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.003 local terms energy: -146.492472 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -525.053473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.053473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.621309 (E_RNA) where: Base-Base interactions energy: -383.229 where: short stacking energy: -145.355 Base-Backbone interact. energy: -0.097 local terms energy: -142.294997 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -44.872 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: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -518.895462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.895462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.284200 (E_RNA) where: Base-Base interactions energy: -384.663 where: short stacking energy: -147.280 Base-Backbone interact. energy: -0.260 local terms energy: -135.177607 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -455.222436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.222436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.445630 (E_RNA) where: Base-Base interactions energy: -340.721 where: short stacking energy: -121.618 Base-Backbone interact. energy: 1.188 local terms energy: -118.911751 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -466.998256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.998256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.814822 (E_RNA) where: Base-Base interactions energy: -345.640 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.012 local terms energy: -122.162880 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -34.491 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: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -585.408401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.408401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.079016 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -162.134 Base-Backbone interact. energy: 0.261 local terms energy: -172.298001 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -36.218 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -51.949 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -566.206709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.773313 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -163.550 Base-Backbone interact. energy: -0.004 local terms energy: -160.287197 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -47.913 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: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -559.767919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.767919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.843450 (E_RNA) where: Base-Base interactions energy: -415.128 where: short stacking energy: -164.997 Base-Backbone interact. energy: -0.019 local terms energy: -145.376111 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -562.827085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.827085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043947 (E_RNA) where: Base-Base interactions energy: -397.671 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.001 local terms energy: -165.372587 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -48.248 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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -544.010947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.010947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.435873 (E_RNA) where: Base-Base interactions energy: -393.743 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.006 local terms energy: -150.686568 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -44.363 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: 460 Temperature: 1.150000 Total energy: -541.349307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.775466 (E_RNA) where: Base-Base interactions energy: -384.684 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.638 local terms energy: -156.453636 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -20.231 tors. eta vs tors. theta energy: -47.230 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -528.048020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.048020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.678310 (E_RNA) where: Base-Base interactions energy: -386.192 where: short stacking energy: -146.868 Base-Backbone interact. energy: 5.424 local terms energy: -149.367101 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -515.660466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.660466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.895911 (E_RNA) where: Base-Base interactions energy: -375.292 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.009 local terms energy: -140.595630 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -42.211 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: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -485.913252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.913252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.556473 (E_RNA) where: Base-Base interactions energy: -365.539 where: short stacking energy: -135.861 Base-Backbone interact. energy: 0.848 local terms energy: -121.865573 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -35.061 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: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -437.809004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.809004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.004946 (E_RNA) where: Base-Base interactions energy: -328.909 where: short stacking energy: -128.443 Base-Backbone interact. energy: -0.496 local terms energy: -110.599968 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -31.267 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: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -580.668543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.668543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903088 (E_RNA) where: Base-Base interactions energy: -421.666 where: short stacking energy: -163.936 Base-Backbone interact. energy: -0.110 local terms energy: -159.127402 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -48.517 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: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -576.137576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.137576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.286356 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.792 local terms energy: -157.174658 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.149 (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: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -555.674040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.674040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.891273 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.001 local terms energy: -162.593560 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -48.088 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -555.076530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.076530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.355090 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.339 local terms energy: -150.567739 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -51.385 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: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -555.751697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.751697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.162691 (E_RNA) where: Base-Base interactions energy: -393.748 where: short stacking energy: -154.194 Base-Backbone interact. energy: -0.444 local terms energy: -161.970369 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -49.386 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: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -534.813260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.813260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.082566 (E_RNA) where: Base-Base interactions energy: -392.678 where: short stacking energy: -152.439 Base-Backbone interact. energy: 0.609 local terms energy: -143.188151 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -533.830255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.830255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.024185 (E_RNA) where: Base-Base interactions energy: -401.306 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.216 local terms energy: -132.501688 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -47.409 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: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -529.404343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.404343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.741133 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -146.600 Base-Backbone interact. energy: -0.004 local terms energy: -146.177578 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -44.148 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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -480.335908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.335908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.446477 (E_RNA) where: Base-Base interactions energy: -350.710 where: short stacking energy: -130.663 Base-Backbone interact. energy: 1.762 local terms energy: -132.497882 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 1.111 (S_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: 461 Temperature: 1.350000 Total energy: -391.456847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.456847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.440286 (E_RNA) where: Base-Base interactions energy: -291.654 where: short stacking energy: -107.998 Base-Backbone interact. energy: 1.062 local terms energy: -106.847769 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 5.983 (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: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -582.141520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.141520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.253371 (E_RNA) where: Base-Base interactions energy: -418.117 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.002 local terms energy: -164.134951 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -48.033 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: 2, replica: 5 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -567.745578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.745578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.786937 (E_RNA) where: Base-Base interactions energy: -414.640 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.001 local terms energy: -153.146144 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -556.209748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.209748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.381163 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -158.912 Base-Backbone interact. energy: 0.282 local terms energy: -153.169397 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.236 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: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -551.387703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.387703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.698050 (E_RNA) where: Base-Base interactions energy: -397.195 where: short stacking energy: -157.696 Base-Backbone interact. energy: 0.523 local terms energy: -155.026823 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -48.119 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: 5, replica: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -550.839271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.839271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.368982 (E_RNA) where: Base-Base interactions energy: -394.875 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.027 local terms energy: -156.467193 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -48.802 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: 462 Temperature: 1.150000 Total energy: -537.993876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.993876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.325192 (E_RNA) where: Base-Base interactions energy: -384.681 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.055 local terms energy: -153.589217 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -44.755 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: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -542.878044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.878044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.489653 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -161.451 Base-Backbone interact. energy: -0.044 local terms energy: -146.751850 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -48.677 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -519.925816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.925816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.193090 (E_RNA) where: Base-Base interactions energy: -376.366 where: short stacking energy: -137.542 Base-Backbone interact. energy: -0.043 local terms energy: -144.191493 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -468.787534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.787534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.503463 (E_RNA) where: Base-Base interactions energy: -350.265 where: short stacking energy: -134.122 Base-Backbone interact. energy: 4.003 local terms energy: -124.241155 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -425.759264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.759264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.612353 (E_RNA) where: Base-Base interactions energy: -306.355 where: short stacking energy: -118.761 Base-Backbone interact. energy: 4.286 local terms energy: -125.543208 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 1.853 (S_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: 463 Temperature: 0.900000 Total energy: -587.266944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.266944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.463579 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -170.277 Base-Backbone interact. energy: -0.815 local terms energy: -169.231318 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -50.754 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: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -561.894122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.894122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.008557 (E_RNA) where: Base-Base interactions energy: -405.902 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.391 local terms energy: -156.152808 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -550.161337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.161337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.371588 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.059 local terms energy: -146.477523 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -46.652 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: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -553.477367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.477367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.805177 (E_RNA) where: Base-Base interactions energy: -404.301 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.052 local terms energy: -149.451802 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -44.550 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: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -547.357647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.357647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849161 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -156.665 Base-Backbone interact. energy: -0.255 local terms energy: -143.195400 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -44.538 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: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -538.916115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.916115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.523919 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.061 local terms energy: -147.531543 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -514.283316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.283316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.991274 (E_RNA) where: Base-Base interactions energy: -375.441 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.593 local terms energy: -141.376333 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -535.116247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.116247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.276313 (E_RNA) where: Base-Base interactions energy: -386.841 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.377 local terms energy: -148.059008 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -46.373 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: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -473.548798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.548798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.646884 (E_RNA) where: Base-Base interactions energy: -349.944 where: short stacking energy: -125.923 Base-Backbone interact. energy: -0.500 local terms energy: -124.202857 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -438.967398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.967398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.830505 (E_RNA) where: Base-Base interactions energy: -326.421 where: short stacking energy: -124.217 Base-Backbone interact. energy: 2.831 local terms energy: -118.240087 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -35.743 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -562.588932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.588932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.768582 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.364 local terms energy: -153.637589 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -577.524835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.524835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.622455 (E_RNA) where: Base-Base interactions energy: -421.718 where: short stacking energy: -164.755 Base-Backbone interact. energy: -0.576 local terms energy: -155.328300 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.325 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: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -561.922369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.922369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.916212 (E_RNA) where: Base-Base interactions energy: -407.671 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.001 local terms energy: -155.244958 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.768 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: 4, replica: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -557.736660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.736660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.891476 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.062 local terms energy: -157.602658 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -44.625 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -547.791067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160586 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.226 local terms energy: -152.600581 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -45.319 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: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -528.676188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.676188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.200009 (E_RNA) where: Base-Base interactions energy: -379.036 where: short stacking energy: -148.261 Base-Backbone interact. energy: -0.000 local terms energy: -150.163841 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.524 (S_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: 464 Temperature: 1.200000 Total energy: -535.249008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.249008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.430747 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.043 local terms energy: -131.290849 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -46.285 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: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -533.972151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.972151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.216093 (E_RNA) where: Base-Base interactions energy: -385.490 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.291 local terms energy: -149.246969 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -483.495376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.495376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.202022 (E_RNA) where: Base-Base interactions energy: -346.843 where: short stacking energy: -124.406 Base-Backbone interact. energy: -1.172 local terms energy: -136.187719 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -414.339270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.339270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.276347 (E_RNA) where: Base-Base interactions energy: -296.203 where: short stacking energy: -116.483 Base-Backbone interact. energy: 0.743 local terms energy: -123.816997 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -29.960 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -572.053910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.053910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309925 (E_RNA) where: Base-Base interactions energy: -411.899 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.636 local terms energy: -161.535720 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -24.784 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -576.222041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.382835 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.004 local terms energy: -160.375716 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -46.578 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: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -556.845792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.845792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.028056 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -149.714 Base-Backbone interact. energy: -0.076 local terms energy: -155.131391 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -46.854 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: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -581.276656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.448373 (E_RNA) where: Base-Base interactions energy: -415.659 where: short stacking energy: -167.355 Base-Backbone interact. energy: -0.009 local terms energy: -165.779947 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -48.721 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: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -549.090309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.090309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.300757 (E_RNA) where: Base-Base interactions energy: -397.508 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.044 local terms energy: -151.748956 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -50.267 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: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -540.776697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.776697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056721 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.015 local terms energy: -146.581646 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -46.560 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: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -539.252675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.252675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.608430 (E_RNA) where: Base-Base interactions energy: -390.793 where: short stacking energy: -160.086 Base-Backbone interact. energy: -0.327 local terms energy: -148.488140 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -49.637 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: 2 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -503.559808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.559808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.043288 (E_RNA) where: Base-Base interactions energy: -368.591 where: short stacking energy: -142.497 Base-Backbone interact. energy: -0.016 local terms energy: -135.694450 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -486.140862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.140862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.553004 (E_RNA) where: Base-Base interactions energy: -354.709 where: short stacking energy: -122.979 Base-Backbone interact. energy: -0.039 local terms energy: -131.805571 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -37.529 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -446.274544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.274544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.511032 (E_RNA) where: Base-Base interactions energy: -332.287 where: short stacking energy: -122.510 Base-Backbone interact. energy: 8.519 local terms energy: -125.758289 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -586.620872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.620872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835031 (E_RNA) where: Base-Base interactions energy: -416.572 where: short stacking energy: -168.867 Base-Backbone interact. energy: -0.006 local terms energy: -170.257586 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -51.880 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: 466 Temperature: 0.950000 Total energy: -571.030532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.030532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.395573 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -157.714 Base-Backbone interact. energy: -0.487 local terms energy: -168.047646 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -47.478 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: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -573.571870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.571870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733733 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -163.262 Base-Backbone interact. energy: -0.127 local terms energy: -164.301674 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -50.104 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: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -554.546329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.546329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.074542 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.028 local terms energy: -154.221569 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -48.658 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: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -545.055333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.055333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.343102 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -155.878 Base-Backbone interact. energy: -0.040 local terms energy: -146.909551 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -45.915 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: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -546.883598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.883598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.405822 (E_RNA) where: Base-Base interactions energy: -384.584 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.223 local terms energy: -162.599277 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -47.109 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: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -536.726565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.726565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.493712 (E_RNA) where: Base-Base interactions energy: -392.932 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.634 local terms energy: -144.305152 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -544.532176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.532176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.957893 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.281 local terms energy: -156.233942 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -484.118862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.118862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.802884 (E_RNA) where: Base-Base interactions energy: -349.811 where: short stacking energy: -124.764 Base-Backbone interact. energy: -1.940 local terms energy: -133.052124 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -35.443 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: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -462.157878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.157878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.141909 (E_RNA) where: Base-Base interactions energy: -333.269 where: short stacking energy: -126.858 Base-Backbone interact. energy: 0.508 local terms energy: -132.380726 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 2.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -577.223859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.223859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317542 (E_RNA) where: Base-Base interactions energy: -410.899 where: short stacking energy: -159.142 Base-Backbone interact. energy: -0.661 local terms energy: -165.757342 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -49.703 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: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -574.252386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.252386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.448724 (E_RNA) where: Base-Base interactions energy: -419.675 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.003 local terms energy: -154.770687 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.556 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -563.216813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.216813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.535294 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -158.327 Base-Backbone interact. energy: -0.315 local terms energy: -158.238521 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -46.970 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: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -561.987906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.987906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539773 (E_RNA) where: Base-Base interactions energy: -405.732 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.139 local terms energy: -156.668528 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.150 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: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -552.843465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355625 (E_RNA) where: Base-Base interactions energy: -408.110 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.603 local terms energy: -144.642268 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -46.029 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: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -532.581316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.834709 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -141.520 Base-Backbone interact. energy: -0.011 local terms energy: -138.302132 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -43.738 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: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -514.267303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.267303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.333296 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -151.338 Base-Backbone interact. energy: -0.078 local terms energy: -127.292692 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -43.142 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: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -529.987258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.987258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.668017 (E_RNA) where: Base-Base interactions energy: -372.723 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.015 local terms energy: -160.711252 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.782 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -478.713890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.713890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.889090 (E_RNA) where: Base-Base interactions energy: -357.318 where: short stacking energy: -137.099 Base-Backbone interact. energy: 2.537 local terms energy: -125.107474 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -448.727476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.727476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.177676 (E_RNA) where: Base-Base interactions energy: -332.776 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.503 local terms energy: -117.898826 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 2.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -571.450529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.450529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.529662 (E_RNA) where: Base-Base interactions energy: -421.019 where: short stacking energy: -165.172 Base-Backbone interact. energy: -0.043 local terms energy: -150.467226 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -49.199 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -584.152841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.152841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.515785 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.001 local terms energy: -168.021063 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.550 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -560.510316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.510316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.704732 (E_RNA) where: Base-Base interactions energy: -404.385 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.001 local terms energy: -156.319572 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -48.037 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: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -556.460449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.460449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.640703 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.008 local terms energy: -151.937319 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -47.878 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: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -540.355276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.355276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.412995 (E_RNA) where: Base-Base interactions energy: -403.613 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.070 local terms energy: -136.730251 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -45.321 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: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -541.632744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.632744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.020827 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.157 local terms energy: -147.624669 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -47.789 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: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -538.094338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.094338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.431935 (E_RNA) where: Base-Base interactions energy: -390.855 where: short stacking energy: -154.732 Base-Backbone interact. energy: -0.755 local terms energy: -146.843860 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -502.701837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.701837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.719627 (E_RNA) where: Base-Base interactions energy: -371.031 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.614 local terms energy: -132.074450 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -449.265449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.265449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.137545 (E_RNA) where: Base-Base interactions energy: -337.931 where: short stacking energy: -114.925 Base-Backbone interact. energy: 0.904 local terms energy: -115.110753 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 2.872 (S_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: -463.514842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.514842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.978798 (E_RNA) where: Base-Base interactions energy: -344.052 where: short stacking energy: -125.261 Base-Backbone interact. energy: 3.790 local terms energy: -124.716767 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -576.048306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.310146 (E_RNA) where: Base-Base interactions energy: -412.743 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.001 local terms energy: -163.565427 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -47.386 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: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -575.501744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.501744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.642701 (E_RNA) where: Base-Base interactions energy: -418.132 where: short stacking energy: -162.949 Base-Backbone interact. energy: -0.001 local terms energy: -157.509212 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -47.400 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: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -572.942826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.942826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.169547 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -164.646 Base-Backbone interact. energy: -0.123 local terms energy: -160.485023 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -37.955 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -47.286 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: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -550.221407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.221407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.499674 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.002 local terms energy: -154.940087 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -547.544670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.544670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.964406 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.016 local terms energy: -155.856672 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -46.757 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: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -542.753787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.753787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.889778 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.290 local terms energy: -148.074488 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -535.144044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.144044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.710942 (E_RNA) where: Base-Base interactions energy: -382.217 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.016 local terms energy: -153.478473 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -44.820 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: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -430.666378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.666378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.316890 (E_RNA) where: Base-Base interactions energy: -309.304 where: short stacking energy: -112.339 Base-Backbone interact. energy: 1.550 local terms energy: -126.337009 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -532.829565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.829565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.442436 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.002 local terms energy: -148.383437 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -47.429 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: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -473.455762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.455762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.668231 (E_RNA) where: Base-Base interactions energy: -343.643 where: short stacking energy: -122.701 Base-Backbone interact. energy: 2.117 local terms energy: -133.142599 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 1.212 (S_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: 470 Temperature: 0.900000 Total energy: -580.270156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.270156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.347290 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -166.168 Base-Backbone interact. energy: -0.001 local terms energy: -164.370986 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -49.517 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: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -571.115115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.115115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.397752 (E_RNA) where: Base-Base interactions energy: -416.280 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.001 local terms energy: -155.116284 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -47.455 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: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -567.480274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.480274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.651501 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.175 local terms energy: -159.551454 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -45.501 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: 470 Temperature: 1.050000 Total energy: -551.928166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.165456 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.003 local terms energy: -146.863660 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -45.622 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: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -566.820949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.820949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.919938 (E_RNA) where: Base-Base interactions energy: -406.842 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.000 local terms energy: -160.077447 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -49.118 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: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -538.119515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.119515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.222647 (E_RNA) where: Base-Base interactions energy: -398.552 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.308 local terms energy: -139.362928 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -47.818 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: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -537.766789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.766789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.009489 (E_RNA) where: Base-Base interactions energy: -395.631 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.003 local terms energy: -142.375859 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -48.089 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: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -418.656933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.656933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.260243 (E_RNA) where: Base-Base interactions energy: -320.752 where: short stacking energy: -108.393 Base-Backbone interact. energy: 3.268 local terms energy: -105.097190 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 2.603 (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: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -500.398181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.398181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358509 (E_RNA) where: Base-Base interactions energy: -361.748 where: short stacking energy: -133.772 Base-Backbone interact. energy: -1.002 local terms energy: -138.608805 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.960 (S_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: 470 Temperature: 1.350000 Total energy: -506.282252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.282252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.657837 (E_RNA) where: Base-Base interactions energy: -360.693 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.011 local terms energy: -146.678825 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.376 (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: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -580.714886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.714886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.134485 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.002 local terms energy: -165.532082 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.726 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -567.086329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.086329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.151253 (E_RNA) where: Base-Base interactions energy: -410.058 where: short stacking energy: -159.516 Base-Backbone interact. energy: 0.240 local terms energy: -157.332857 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -48.755 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: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -564.080702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.080702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380411 (E_RNA) where: Base-Base interactions energy: -405.711 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.211 local terms energy: -158.458009 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.422 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: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -579.767720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.767720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.292191 (E_RNA) where: Base-Base interactions energy: -422.661 where: short stacking energy: -168.133 Base-Backbone interact. energy: -0.289 local terms energy: -157.691221 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -549.088440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.088440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.506566 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.002 local terms energy: -151.736886 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -31.360 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -46.429 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -540.150884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.150884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.567645 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -157.048 Base-Backbone interact. energy: -0.821 local terms energy: -142.902312 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -526.512546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.512546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.821298 (E_RNA) where: Base-Base interactions energy: -393.453 where: short stacking energy: -154.331 Base-Backbone interact. energy: 4.293 local terms energy: -137.661040 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -47.654 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: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -476.322486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.322486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.930016 (E_RNA) where: Base-Base interactions energy: -354.701 where: short stacking energy: -130.978 Base-Backbone interact. energy: 1.212 local terms energy: -123.441678 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.608 (S_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: 471 Temperature: 1.300000 Total energy: -415.083132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.083132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.446772 (E_RNA) where: Base-Base interactions energy: -306.337 where: short stacking energy: -121.018 Base-Backbone interact. energy: -0.050 local terms energy: -112.059580 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 3.364 (S_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: 471 Temperature: 1.350000 Total energy: -495.495434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.495434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.822518 (E_RNA) where: Base-Base interactions energy: -373.711 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.083 local terms energy: -122.302435 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.327 (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: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -579.823540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.823540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.994342 (E_RNA) where: Base-Base interactions energy: -418.692 where: short stacking energy: -166.326 Base-Backbone interact. energy: -0.002 local terms energy: -161.300497 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -47.789 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: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -565.574050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.574050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025832 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -166.472 Base-Backbone interact. energy: -0.044 local terms energy: -162.495381 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -566.982040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.982040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.168811 (E_RNA) where: Base-Base interactions energy: -411.243 where: short stacking energy: -166.950 Base-Backbone interact. energy: -0.005 local terms energy: -157.565610 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -50.382 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -557.022710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.022710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526924 (E_RNA) where: Base-Base interactions energy: -398.404 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.715 local terms energy: -159.468111 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -541.219744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.219744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.424257 (E_RNA) where: Base-Base interactions energy: -386.900 where: short stacking energy: -147.083 Base-Backbone interact. energy: -0.952 local terms energy: -155.074301 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -533.497151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.497151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.139310 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.018 local terms energy: -146.285173 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -46.269 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: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -525.592385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.592385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.999439 (E_RNA) where: Base-Base interactions energy: -379.927 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.082 local terms energy: -146.052009 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -486.033257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.033257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.884759 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -134.518 Base-Backbone interact. energy: -1.108 local terms energy: -120.331967 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -514.906222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.906222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.163253 (E_RNA) where: Base-Base interactions energy: -388.007 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.001 local terms energy: -127.240254 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -427.111274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.111274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.484228 (E_RNA) where: Base-Base interactions energy: -331.380 where: short stacking energy: -118.374 Base-Backbone interact. energy: 1.774 local terms energy: -99.878346 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 2.373 (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: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -574.352918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.352918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543047 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.082 local terms energy: -162.415343 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -47.067 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: 473 Temperature: 0.950000 Total energy: -576.107743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.107743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.225109 (E_RNA) where: Base-Base interactions energy: -414.780 where: short stacking energy: -163.882 Base-Backbone interact. energy: -0.006 local terms energy: -161.438874 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.722 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -570.927456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.194402 (E_RNA) where: Base-Base interactions energy: -413.036 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.007 local terms energy: -159.379509 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -540.742845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.742845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858597 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.210 local terms energy: -143.975725 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -35.961 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -542.545101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.545101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.747759 (E_RNA) where: Base-Base interactions energy: -398.304 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.002 local terms energy: -144.853695 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -539.949721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.949721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.303435 (E_RNA) where: Base-Base interactions energy: -384.753 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.014 local terms energy: -156.695857 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -534.945343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.945343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.239565 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.122 local terms energy: -132.741405 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -45.118 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: 8, replica: 10 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -511.928852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.928852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.569778 (E_RNA) where: Base-Base interactions energy: -372.273 where: short stacking energy: -146.450 Base-Backbone interact. energy: -0.610 local terms energy: -139.686794 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -43.321 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: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -467.297221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.297221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.597513 (E_RNA) where: Base-Base interactions energy: -347.792 where: short stacking energy: -134.929 Base-Backbone interact. energy: -0.194 local terms energy: -120.611251 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -34.070 Dist. restrs. and SS energy: 1.300 (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: 473 Temperature: 1.350000 Total energy: -418.069392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.069392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.409766 (E_RNA) where: Base-Base interactions energy: -304.189 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.041 local terms energy: -116.179621 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 2.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -569.903336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.903336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178168 (E_RNA) where: Base-Base interactions energy: -409.592 where: short stacking energy: -159.021 Base-Backbone interact. energy: 0.030 local terms energy: -160.615485 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -48.006 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: 2, replica: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -569.084443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.084443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.492648 (E_RNA) where: Base-Base interactions energy: -407.885 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.283 local terms energy: -161.324218 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -46.818 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -566.203066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.203066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.318861 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.529 local terms energy: -163.912569 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.402 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -548.644025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.644025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.054916 (E_RNA) where: Base-Base interactions energy: -409.263 where: short stacking energy: -152.221 Base-Backbone interact. energy: -0.164 local terms energy: -139.627348 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -46.398 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -530.237921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.237921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.605460 (E_RNA) where: Base-Base interactions energy: -390.267 where: short stacking energy: -142.924 Base-Backbone interact. energy: -0.359 local terms energy: -139.979477 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -41.631 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: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -530.516463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.516463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.737379 (E_RNA) where: Base-Base interactions energy: -382.747 where: short stacking energy: -142.626 Base-Backbone interact. energy: -0.321 local terms energy: -148.264469 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -538.505024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.505024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.644326 (E_RNA) where: Base-Base interactions energy: -386.465 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.592 local terms energy: -151.587002 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -43.873 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: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -535.383768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.383768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.852711 (E_RNA) where: Base-Base interactions energy: -382.523 where: short stacking energy: -151.993 Base-Backbone interact. energy: -0.001 local terms energy: -153.329284 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -45.649 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: 6 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -447.802685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.802685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.911737 (E_RNA) where: Base-Base interactions energy: -325.717 where: short stacking energy: -118.212 Base-Backbone interact. energy: -0.399 local terms energy: -122.795927 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 1.109 (S_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: 474 Temperature: 1.350000 Total energy: -416.974182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.974182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.511773 (E_RNA) where: Base-Base interactions energy: -312.717 where: short stacking energy: -109.197 Base-Backbone interact. energy: 0.041 local terms energy: -107.835801 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 3.538 (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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -578.914726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.914726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.349316 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.003 local terms energy: -164.416866 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.741 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: 2, replica: 7 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -568.459543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.459543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.536060 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -157.485 Base-Backbone interact. energy: -0.002 local terms energy: -158.611014 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -47.283 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -572.645731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.645731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879102 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.006 local terms energy: -161.031737 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -46.958 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -545.050768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.050768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.466960 (E_RNA) where: Base-Base interactions energy: -393.121 where: short stacking energy: -149.925 Base-Backbone interact. energy: -0.001 local terms energy: -153.196048 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -546.460530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.460530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.859433 (E_RNA) where: Base-Base interactions energy: -401.628 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.006 local terms energy: -145.224875 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -47.926 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: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -542.649122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.649122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.734763 (E_RNA) where: Base-Base interactions energy: -389.578 where: short stacking energy: -150.982 Base-Backbone interact. energy: -0.025 local terms energy: -153.132397 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -47.907 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: 3 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -517.261383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.261383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.467963 (E_RNA) where: Base-Base interactions energy: -387.189 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.082 local terms energy: -134.165819 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.969 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -526.374902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.374902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.000748 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.007 local terms energy: -140.539914 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -42.606 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: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -461.046062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.046062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.895062 (E_RNA) where: Base-Base interactions energy: -342.400 where: short stacking energy: -125.523 Base-Backbone interact. energy: 0.356 local terms energy: -119.850922 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -400.458403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.458403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.620548 (E_RNA) where: Base-Base interactions energy: -285.768 where: short stacking energy: -104.469 Base-Backbone interact. energy: -0.199 local terms energy: -119.824343 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -581.350031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.350031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.633397 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -169.264 Base-Backbone interact. energy: -0.001 local terms energy: -156.535362 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -47.957 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -567.695884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.695884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.884966 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.481 local terms energy: -157.538133 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -48.232 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -548.864914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.007264 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.126 local terms energy: -150.124964 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -552.339997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.339997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.556896 (E_RNA) where: Base-Base interactions energy: -404.009 where: short stacking energy: -163.146 Base-Backbone interact. energy: -0.003 local terms energy: -148.544392 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -50.894 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -546.861677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.861677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.956658 (E_RNA) where: Base-Base interactions energy: -388.254 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.001 local terms energy: -158.701638 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -46.200 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: 476 Temperature: 1.150000 Total energy: -535.765246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.765246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.180373 (E_RNA) where: Base-Base interactions energy: -393.336 where: short stacking energy: -149.639 Base-Backbone interact. energy: -0.056 local terms energy: -143.361435 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: 0.415 (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: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -552.128169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.128169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.458961 (E_RNA) where: Base-Base interactions energy: -398.385 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.001 local terms energy: -154.072945 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -50.002 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: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -516.874803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.874803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.552925 (E_RNA) where: Base-Base interactions energy: -380.431 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.002 local terms energy: -137.268415 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -474.704824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.704824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.594364 (E_RNA) where: Base-Base interactions energy: -344.051 where: short stacking energy: -128.985 Base-Backbone interact. energy: 1.746 local terms energy: -134.289672 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -416.991079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.991079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.828409 (E_RNA) where: Base-Base interactions energy: -311.612 where: short stacking energy: -114.884 Base-Backbone interact. energy: -1.219 local terms energy: -108.997450 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 4.837 (S_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: 477 Temperature: 0.900000 Total energy: -582.041819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.041819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.173781 (E_RNA) where: Base-Base interactions energy: -418.883 where: short stacking energy: -165.062 Base-Backbone interact. energy: -0.158 local terms energy: -163.132080 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -49.843 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -579.398248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.398248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.569537 (E_RNA) where: Base-Base interactions energy: -416.038 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.411 local terms energy: -163.120419 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -48.139 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: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -562.720784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.137827 (E_RNA) where: Base-Base interactions energy: -402.600 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.044 local terms energy: -160.493846 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -50.006 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: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -550.112435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.112435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.196443 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -152.957 Base-Backbone interact. energy: -0.001 local terms energy: -157.844172 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -46.348 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: 9 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -546.382571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.382571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.663868 (E_RNA) where: Base-Base interactions energy: -387.420 where: short stacking energy: -147.973 Base-Backbone interact. energy: -0.295 local terms energy: -158.948533 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -46.198 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: 477 Temperature: 1.150000 Total energy: -545.953451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.953451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.493013 (E_RNA) where: Base-Base interactions energy: -397.344 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.285 local terms energy: -148.891466 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -538.105502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.105502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.326667 (E_RNA) where: Base-Base interactions energy: -395.552 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.826 local terms energy: -141.948846 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -49.776 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: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -488.492754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.492754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.792164 (E_RNA) where: Base-Base interactions energy: -357.450 where: short stacking energy: -139.283 Base-Backbone interact. energy: 1.021 local terms energy: -133.362936 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -35.654 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: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -519.847338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.847338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.278646 (E_RNA) where: Base-Base interactions energy: -376.079 where: short stacking energy: -143.558 Base-Backbone interact. energy: 0.177 local terms energy: -147.904358 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.527 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -410.858216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.858216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.791371 (E_RNA) where: Base-Base interactions energy: -294.694 where: short stacking energy: -98.867 Base-Backbone interact. energy: -0.236 local terms energy: -116.862049 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -580.575631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.575631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.642922 (E_RNA) where: Base-Base interactions energy: -413.898 where: short stacking energy: -160.300 Base-Backbone interact. energy: -0.004 local terms energy: -166.741225 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.557 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: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -580.685840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.685840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978259 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.294 local terms energy: -159.145666 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -48.026 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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -574.092102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.092102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.151920 (E_RNA) where: Base-Base interactions energy: -412.338 where: short stacking energy: -159.330 Base-Backbone interact. energy: -0.001 local terms energy: -161.813267 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -48.843 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -562.417201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.417201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.664958 (E_RNA) where: Base-Base interactions energy: -401.874 where: short stacking energy: -157.283 Base-Backbone interact. energy: -0.017 local terms energy: -160.773790 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -46.332 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: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -552.542427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.542427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.783555 (E_RNA) where: Base-Base interactions energy: -396.576 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.000 local terms energy: -156.207249 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -48.702 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: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -548.793606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.793606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.237296 (E_RNA) where: Base-Base interactions energy: -403.741 where: short stacking energy: -158.667 Base-Backbone interact. energy: -0.004 local terms energy: -145.492126 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -46.563 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -541.307238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.307238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.527429 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.602 local terms energy: -151.553884 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -43.809 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: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -474.936491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.936491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.369819 (E_RNA) where: Base-Base interactions energy: -354.687 where: short stacking energy: -135.302 Base-Backbone interact. energy: 0.061 local terms energy: -121.744230 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -500.751433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.751433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.272526 (E_RNA) where: Base-Base interactions energy: -366.769 where: short stacking energy: -137.839 Base-Backbone interact. energy: 0.416 local terms energy: -135.931679 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -420.552913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.552913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.822954 (E_RNA) where: Base-Base interactions energy: -314.087 where: short stacking energy: -111.425 Base-Backbone interact. energy: 2.956 local terms energy: -115.691714 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 6.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -579.715241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.715241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.835293 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -169.034 Base-Backbone interact. energy: -0.173 local terms energy: -158.279174 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.640 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -577.305445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.305445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.139057 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -165.565 Base-Backbone interact. energy: -0.084 local terms energy: -167.031795 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.514 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: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -570.060963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.208398 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.122 local terms energy: -166.316020 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -46.611 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: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -555.665623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.665623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065082 (E_RNA) where: Base-Base interactions energy: -403.987 where: short stacking energy: -157.944 Base-Backbone interact. energy: -0.004 local terms energy: -152.074326 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -46.327 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: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -554.924205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.924205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.001473 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.318 local terms energy: -151.924686 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -48.958 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: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -543.178575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.178575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.992038 (E_RNA) where: Base-Base interactions energy: -387.389 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.153 local terms energy: -156.450400 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -46.191 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: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -539.232712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.232712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.797029 (E_RNA) where: Base-Base interactions energy: -389.716 where: short stacking energy: -155.183 Base-Backbone interact. energy: -0.293 local terms energy: -150.445110 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -531.648596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.648596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.282098 (E_RNA) where: Base-Base interactions energy: -379.647 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.027 local terms energy: -152.608372 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -47.446 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: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -447.183887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.183887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.907389 (E_RNA) where: Base-Base interactions energy: -314.413 where: short stacking energy: -116.787 Base-Backbone interact. energy: 1.735 local terms energy: -137.229431 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -30.202 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -444.702861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.702861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.215612 (E_RNA) where: Base-Base interactions energy: -320.565 where: short stacking energy: -115.808 Base-Backbone interact. energy: 1.246 local terms energy: -125.897223 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -28.223 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: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -573.448558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.448558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.608954 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.099 local terms energy: -158.285990 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -48.138 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -580.077438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.077438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188692 (E_RNA) where: Base-Base interactions energy: -420.625 where: short stacking energy: -170.766 Base-Backbone interact. energy: -0.001 local terms energy: -159.563023 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -50.683 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: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -565.551199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.551199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.766361 (E_RNA) where: Base-Base interactions energy: -410.471 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.019 local terms energy: -158.974091 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -557.857800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.210932 (E_RNA) where: Base-Base interactions energy: -395.825 where: short stacking energy: -158.537 Base-Backbone interact. energy: 0.190 local terms energy: -162.576118 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -47.216 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: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -545.519010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.519010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.945624 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.629 local terms energy: -150.893898 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -47.417 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: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -542.911848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.911848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.486666 (E_RNA) where: Base-Base interactions energy: -391.975 where: short stacking energy: -153.185 Base-Backbone interact. energy: 1.168 local terms energy: -152.679915 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -45.599 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: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -516.233232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.233232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.555883 (E_RNA) where: Base-Base interactions energy: -382.030 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.012 local terms energy: -134.513849 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -41.699 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -524.408401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.408401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.253982 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -149.849 Base-Backbone interact. energy: -0.001 local terms energy: -143.368373 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -446.244555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.244555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.945958 (E_RNA) where: Base-Base interactions energy: -318.280 where: short stacking energy: -117.258 Base-Backbone interact. energy: 0.674 local terms energy: -131.340878 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -439.602156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.602156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.528067 (E_RNA) where: Base-Base interactions energy: -341.188 where: short stacking energy: -121.409 Base-Backbone interact. energy: -0.338 local terms energy: -99.002111 where: bonds (distance) C4'-P energy: -10.744 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -578.173384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.444591 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -170.294 Base-Backbone interact. energy: -0.002 local terms energy: -153.454122 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -50.169 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: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -576.499399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.499399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.902161 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.164 local terms energy: -163.463207 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -47.857 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: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -558.403044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.634242 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -165.933 Base-Backbone interact. energy: -0.013 local terms energy: -146.719388 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -45.265 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: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -561.373021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.373021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.500081 (E_RNA) where: Base-Base interactions energy: -412.023 where: short stacking energy: -160.407 Base-Backbone interact. energy: -0.402 local terms energy: -149.237969 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -541.424666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.424666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.575469 (E_RNA) where: Base-Base interactions energy: -393.486 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.100 local terms energy: -148.973081 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -546.474937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.474937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792830 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.279 local terms energy: -139.549123 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -49.467 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: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -539.550040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.550040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.040882 (E_RNA) where: Base-Base interactions energy: -394.278 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.217 local terms energy: -146.523079 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -519.514225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.514225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.286924 (E_RNA) where: Base-Base interactions energy: -375.528 where: short stacking energy: -151.359 Base-Backbone interact. energy: -0.002 local terms energy: -145.044729 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -462.173005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.173005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.680839 (E_RNA) where: Base-Base interactions energy: -346.645 where: short stacking energy: -131.877 Base-Backbone interact. energy: -0.001 local terms energy: -120.034632 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -445.763405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.763405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.657096 (E_RNA) where: Base-Base interactions energy: -334.207 where: short stacking energy: -129.717 Base-Backbone interact. energy: 2.285 local terms energy: -114.734270 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -29.807 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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -579.951239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.951239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.689839 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -164.526 Base-Backbone interact. energy: -0.254 local terms energy: -169.658613 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -575.412009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.412009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.545253 (E_RNA) where: Base-Base interactions energy: -414.820 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.822 local terms energy: -159.902649 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -47.444 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: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -558.250884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.250884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.659213 (E_RNA) where: Base-Base interactions energy: -403.019 where: short stacking energy: -157.320 Base-Backbone interact. energy: -0.123 local terms energy: -156.521010 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -558.954470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.954470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.403409 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.471 local terms energy: -145.933707 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.449 (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: 482 Temperature: 1.100000 Total energy: -555.204057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.204057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317430 (E_RNA) where: Base-Base interactions energy: -396.771 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.046 local terms energy: -158.501116 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -45.354 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: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -539.385185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.385185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.628524 (E_RNA) where: Base-Base interactions energy: -396.050 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.002 local terms energy: -143.676556 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -519.033086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.033086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.154205 (E_RNA) where: Base-Base interactions energy: -385.455 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.021 local terms energy: -142.831668 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -531.619491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.619491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.981116 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.255 local terms energy: -144.910929 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -42.669 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -456.558654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.558654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.398673 (E_RNA) where: Base-Base interactions energy: -343.559 where: short stacking energy: -130.531 Base-Backbone interact. energy: -1.105 local terms energy: -114.735547 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -450.911369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.911369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.808438 (E_RNA) where: Base-Base interactions energy: -342.191 where: short stacking energy: -128.359 Base-Backbone interact. energy: 2.956 local terms energy: -115.573331 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 3.897 (S_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: 483 Temperature: 0.900000 Total energy: -588.063455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.063455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697943 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.001 local terms energy: -172.451584 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -566.669475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.669475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830215 (E_RNA) where: Base-Base interactions energy: -408.698 where: short stacking energy: -164.230 Base-Backbone interact. energy: -0.002 local terms energy: -158.131102 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -49.007 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: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -562.255822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.255822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.350868 (E_RNA) where: Base-Base interactions energy: -408.854 where: short stacking energy: -162.164 Base-Backbone interact. energy: -0.158 local terms energy: -153.338861 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -46.366 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: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -564.264207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.539732 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.477 local terms energy: -163.349486 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -48.229 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: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -537.053636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.053636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.063166 (E_RNA) where: Base-Base interactions energy: -397.917 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.596 local terms energy: -138.549683 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. 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: -554.146440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.146440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.531059 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.010 local terms energy: -155.539066 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -46.356 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: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -533.887446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.887446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950735 (E_RNA) where: Base-Base interactions energy: -379.346 where: short stacking energy: -142.327 Base-Backbone interact. energy: -0.059 local terms energy: -154.545269 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -45.276 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -515.688351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.688351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.243595 (E_RNA) where: Base-Base interactions energy: -376.306 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.026 local terms energy: -139.911520 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -44.742 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: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -462.199904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.199904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.752559 (E_RNA) where: Base-Base interactions energy: -332.956 where: short stacking energy: -122.284 Base-Backbone interact. energy: -0.884 local terms energy: -129.912049 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 1.553 (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: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -435.889712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.889712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.686528 (E_RNA) where: Base-Base interactions energy: -314.344 where: short stacking energy: -113.802 Base-Backbone interact. energy: -0.405 local terms energy: -123.937611 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -30.852 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: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -580.763079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.763079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.879075 (E_RNA) where: Base-Base interactions energy: -420.383 where: short stacking energy: -165.475 Base-Backbone interact. energy: -0.044 local terms energy: -162.379568 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -579.873392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.873392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.068092 (E_RNA) where: Base-Base interactions energy: -419.532 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.000 local terms energy: -160.536298 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -48.970 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: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -563.128900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.128900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.569630 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.033 local terms energy: -157.548348 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -48.806 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: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -558.753466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.753466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.006756 (E_RNA) where: Base-Base interactions energy: -406.844 where: short stacking energy: -155.177 Base-Backbone interact. energy: -0.001 local terms energy: -152.161389 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -47.697 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: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -541.700280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.700280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.847514 (E_RNA) where: Base-Base interactions energy: -395.947 where: short stacking energy: -150.028 Base-Backbone interact. energy: -0.189 local terms energy: -145.711794 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -43.626 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: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -540.429710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.429710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.930785 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -151.326 Base-Backbone interact. energy: -0.004 local terms energy: -152.395492 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -49.049 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: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -534.426669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.426669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.733592 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -150.192 Base-Backbone interact. energy: 0.359 local terms energy: -142.236409 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -530.286237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.286237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.900142 (E_RNA) where: Base-Base interactions energy: -394.149 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.002 local terms energy: -136.968786 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -452.187935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.187935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.114500 (E_RNA) where: Base-Base interactions energy: -338.902 where: short stacking energy: -124.998 Base-Backbone interact. energy: -0.331 local terms energy: -113.882026 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -30.542 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -448.184457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.184457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.362760 (E_RNA) where: Base-Base interactions energy: -336.924 where: short stacking energy: -125.362 Base-Backbone interact. energy: 5.242 local terms energy: -117.680845 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -31.396 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: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -571.370973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.710064 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.594 local terms energy: -160.114536 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -47.238 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: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -569.570301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.570301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.410276 (E_RNA) where: Base-Base interactions energy: -408.158 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.002 local terms energy: -162.250756 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -558.510932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.510932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.967626 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -164.709 Base-Backbone interact. energy: -0.158 local terms energy: -152.942053 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.403 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: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -561.800828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.800828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.971432 (E_RNA) where: Base-Base interactions energy: -407.910 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.076 local terms energy: -153.985877 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -49.764 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: 5 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -544.504231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.504231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.928116 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.005 local terms energy: -153.452258 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -49.856 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: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -548.792701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.792701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.260746 (E_RNA) where: Base-Base interactions energy: -397.423 where: short stacking energy: -154.898 Base-Backbone interact. energy: -0.001 local terms energy: -151.836646 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -45.921 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: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -530.333019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.333019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.926218 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.242 local terms energy: -145.562614 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -42.912 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -521.824360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.824360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.368679 (E_RNA) where: Base-Base interactions energy: -389.987 where: short stacking energy: -147.376 Base-Backbone interact. energy: -0.026 local terms energy: -132.355912 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -43.984 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: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -438.172476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.172476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.956027 (E_RNA) where: Base-Base interactions energy: -320.762 where: short stacking energy: -116.405 Base-Backbone interact. energy: 3.574 local terms energy: -124.768035 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -437.069423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.069423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.842935 (E_RNA) where: Base-Base interactions energy: -310.808 where: short stacking energy: -113.079 Base-Backbone interact. energy: 2.505 local terms energy: -130.539218 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -580.342014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.342014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451103 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.131 local terms energy: -169.649439 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -47.966 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: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -564.490340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.490340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.894198 (E_RNA) where: Base-Base interactions energy: -405.073 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.000 local terms energy: -162.243633 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -547.863105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.863105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.989414 (E_RNA) where: Base-Base interactions energy: -396.007 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.232 local terms energy: -151.751097 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -48.272 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: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -542.061330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.061330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.300534 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -154.062 Base-Backbone interact. energy: -0.288 local terms energy: -154.998265 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -550.247107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.247107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.577735 (E_RNA) where: Base-Base interactions energy: -399.735 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.156 local terms energy: -152.339759 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.654 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -524.616104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.616104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.709189 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -145.378 Base-Backbone interact. energy: -0.168 local terms energy: -138.402950 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -43.780 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: 7, replica: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -522.419429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.419429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.482314 (E_RNA) where: Base-Base interactions energy: -377.445 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.976 local terms energy: -145.204360 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -526.341558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.341558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.820074 (E_RNA) where: Base-Base interactions energy: -380.584 where: short stacking energy: -144.117 Base-Backbone interact. energy: -0.919 local terms energy: -146.532647 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -457.566597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.566597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.752953 (E_RNA) where: Base-Base interactions energy: -335.657 where: short stacking energy: -119.332 Base-Backbone interact. energy: 0.670 local terms energy: -124.766663 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -458.554283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.554283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.754602 (E_RNA) where: Base-Base interactions energy: -341.394 where: short stacking energy: -128.019 Base-Backbone interact. energy: 1.281 local terms energy: -120.641300 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -573.515349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.515349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.590890 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.392 local terms energy: -158.544387 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.900 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: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -576.089280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.334599 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -164.964 Base-Backbone interact. energy: -0.130 local terms energy: -162.784396 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -49.885 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: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -554.138789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.304263 (E_RNA) where: Base-Base interactions energy: -399.308 where: short stacking energy: -157.623 Base-Backbone interact. energy: -0.606 local terms energy: -156.387459 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -549.141713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.141713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.177735 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -154.162 Base-Backbone interact. energy: 1.519 local terms energy: -151.362443 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -46.324 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: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -545.009603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.009603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.740389 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.263 local terms energy: -143.922437 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -47.306 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: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -547.057072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.057072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.578494 (E_RNA) where: Base-Base interactions energy: -388.915 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.006 local terms energy: -159.019949 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -534.334508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.334508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.551075 (E_RNA) where: Base-Base interactions energy: -381.091 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.236 local terms energy: -153.224511 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -46.981 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: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -517.567794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.567794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.021077 (E_RNA) where: Base-Base interactions energy: -377.434 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.030 local terms energy: -140.557622 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -44.035 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: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -485.033568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.033568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.710617 (E_RNA) where: Base-Base interactions energy: -364.015 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.461 local terms energy: -121.234827 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -34.738 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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -441.122231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.122231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.488862 (E_RNA) where: Base-Base interactions energy: -326.883 where: short stacking energy: -125.809 Base-Backbone interact. energy: 2.046 local terms energy: -119.651794 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 3.367 (S_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: 488 Temperature: 0.900000 Total energy: -583.688030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840562 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.123 local terms energy: -163.188900 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -47.674 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -570.642709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.642709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.359452 (E_RNA) where: Base-Base interactions energy: -415.976 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.203 local terms energy: -155.180836 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -50.044 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: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -550.575428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.575428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.635249 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -155.271 Base-Backbone interact. energy: -0.008 local terms energy: -149.687143 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.256 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: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -564.059926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.059926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281302 (E_RNA) where: Base-Base interactions energy: -412.758 where: short stacking energy: -163.970 Base-Backbone interact. energy: -1.141 local terms energy: -152.237471 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -547.091795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.091795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.630978 (E_RNA) where: Base-Base interactions energy: -395.356 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.508 local terms energy: -151.767323 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -44.695 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: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -536.912537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.912537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.315384 (E_RNA) where: Base-Base interactions energy: -393.124 where: short stacking energy: -157.246 Base-Backbone interact. energy: -0.665 local terms energy: -143.525511 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -46.041 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: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -546.259211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.259211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.551270 (E_RNA) where: Base-Base interactions energy: -394.787 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.002 local terms energy: -151.762722 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -45.457 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: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -519.513577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.513577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.022437 (E_RNA) where: Base-Base interactions energy: -376.854 where: short stacking energy: -143.742 Base-Backbone interact. energy: 1.254 local terms energy: -144.421859 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -46.577 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: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -457.259199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.259199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.086495 (E_RNA) where: Base-Base interactions energy: -338.686 where: short stacking energy: -124.982 Base-Backbone interact. energy: -0.458 local terms energy: -118.942402 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -31.070 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: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -428.534073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.534073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.656914 (E_RNA) where: Base-Base interactions energy: -305.962 where: short stacking energy: -115.272 Base-Backbone interact. energy: 0.719 local terms energy: -126.413721 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -582.534022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.534022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.707349 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.001 local terms energy: -173.501103 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -46.920 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: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -573.201743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.201743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.517531 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.001 local terms energy: -154.398883 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -47.836 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: 3, replica: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -573.081197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.081197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.185223 (E_RNA) where: Base-Base interactions energy: -407.301 where: short stacking energy: -156.656 Base-Backbone interact. energy: -0.003 local terms energy: -165.880915 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.813 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: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -560.589898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.589898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.919846 (E_RNA) where: Base-Base interactions energy: -401.338 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.011 local terms energy: -159.570562 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -47.806 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: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -543.976667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.976667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.824077 (E_RNA) where: Base-Base interactions energy: -395.981 where: short stacking energy: -158.380 Base-Backbone interact. energy: -0.139 local terms energy: -148.703637 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -46.236 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: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -552.901670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.901670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.258712 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.006 local terms energy: -150.296948 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -45.001 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: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -515.549851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.549851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.727708 (E_RNA) where: Base-Base interactions energy: -374.288 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.165 local terms energy: -141.274581 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -40.836 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: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -522.335321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.335321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.792894 (E_RNA) where: Base-Base interactions energy: -392.593 where: short stacking energy: -151.305 Base-Backbone interact. energy: -0.033 local terms energy: -130.166975 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -45.827 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: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -445.386122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.386122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.108018 (E_RNA) where: Base-Base interactions energy: -333.902 where: short stacking energy: -130.976 Base-Backbone interact. energy: 1.106 local terms energy: -114.311589 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -438.353833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.353833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.410946 (E_RNA) where: Base-Base interactions energy: -327.972 where: short stacking energy: -123.277 Base-Backbone interact. energy: 2.759 local terms energy: -116.198724 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -581.694019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.694019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.918053 (E_RNA) where: Base-Base interactions energy: -421.085 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.241 local terms energy: -160.592051 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.090 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: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -563.730028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.730028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.088756 (E_RNA) where: Base-Base interactions energy: -410.269 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.010 local terms energy: -153.809931 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -47.358 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: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -566.493569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.493569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.809104 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -163.217 Base-Backbone interact. energy: -0.632 local terms energy: -156.180399 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -47.126 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: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -554.525428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.525428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158621 (E_RNA) where: Base-Base interactions energy: -401.094 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.001 local terms energy: -154.063902 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -46.776 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: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -553.616179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.616179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.839078 (E_RNA) where: Base-Base interactions energy: -393.960 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.003 local terms energy: -159.876045 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -45.904 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: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -544.931153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.931153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.168142 (E_RNA) where: Base-Base interactions energy: -391.787 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.076 local terms energy: -153.304406 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -42.962 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: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -536.354627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.354627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.663635 (E_RNA) where: Base-Base interactions energy: -392.258 where: short stacking energy: -145.805 Base-Backbone interact. energy: -0.160 local terms energy: -144.246324 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -44.180 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: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -513.240741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.240741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.706978 (E_RNA) where: Base-Base interactions energy: -380.919 where: short stacking energy: -148.430 Base-Backbone interact. energy: 0.961 local terms energy: -133.749050 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -43.198 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: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -461.649557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.649557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.509842 (E_RNA) where: Base-Base interactions energy: -337.273 where: short stacking energy: -125.974 Base-Backbone interact. energy: -0.868 local terms energy: -124.645789 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -33.016 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -443.783844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.783844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.297090 (E_RNA) where: Base-Base interactions energy: -322.034 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.873 local terms energy: -122.389665 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -582.239621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.301853 (E_RNA) where: Base-Base interactions energy: -422.979 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.017 local terms energy: -159.305655 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -51.012 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: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -568.471721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.471721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.867126 (E_RNA) where: Base-Base interactions energy: -401.604 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.016 local terms energy: -167.247870 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -47.142 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: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -564.889114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.889114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.169112 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.012 local terms energy: -162.228591 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -563.561235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.561235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.794609 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.575 local terms energy: -153.382245 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -48.785 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: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -552.965218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.965218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.596575 (E_RNA) where: Base-Base interactions energy: -400.954 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.277 local terms energy: -152.885260 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -540.450401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.450401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.711177 (E_RNA) where: Base-Base interactions energy: -385.809 where: short stacking energy: -148.016 Base-Backbone interact. energy: -0.009 local terms energy: -154.893083 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -43.064 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: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -536.904219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.904219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.215472 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.003 local terms energy: -142.712721 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -48.540 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: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -507.933896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.933896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.353274 (E_RNA) where: Base-Base interactions energy: -370.055 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.152 local terms energy: -139.122770 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -454.751389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.751389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.771387 (E_RNA) where: Base-Base interactions energy: -337.790 where: short stacking energy: -118.023 Base-Backbone interact. energy: -0.329 local terms energy: -117.652539 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 1.020 (S_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: -455.518141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.518141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.107029 (E_RNA) where: Base-Base interactions energy: -332.005 where: short stacking energy: -118.049 Base-Backbone interact. energy: -0.495 local terms energy: -124.607291 where: bonds (distance) C4'-P energy: -26.626 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -583.012466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.012466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.125934 (E_RNA) where: Base-Base interactions energy: -414.450 where: short stacking energy: -166.956 Base-Backbone interact. energy: -0.002 local terms energy: -168.673597 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -49.239 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -573.168161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.168161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.231138 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -167.847 Base-Backbone interact. energy: -0.246 local terms energy: -154.411278 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -565.817431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.817431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.980192 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.002 local terms energy: -159.097946 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -562.559962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.559962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.759063 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.042 local terms energy: -156.995120 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -543.967497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.967497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.301431 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -150.930 Base-Backbone interact. energy: -0.355 local terms energy: -145.188679 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -535.221073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.221073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.473083 (E_RNA) where: Base-Base interactions energy: -398.966 where: short stacking energy: -158.418 Base-Backbone interact. energy: -0.122 local terms energy: -138.342950 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -522.928725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.928725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.433357 (E_RNA) where: Base-Base interactions energy: -371.220 where: short stacking energy: -143.988 Base-Backbone interact. energy: -1.923 local terms energy: -150.290972 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -45.941 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: 9 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -521.940566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.940566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.216987 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -160.232 Base-Backbone interact. energy: -0.186 local terms energy: -128.089897 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -41.802 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: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -474.078394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.078394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.931476 (E_RNA) where: Base-Base interactions energy: -344.748 where: short stacking energy: -121.672 Base-Backbone interact. energy: -0.379 local terms energy: -129.804273 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -39.084 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: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -454.653371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.653371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.995103 (E_RNA) where: Base-Base interactions energy: -348.851 where: short stacking energy: -126.500 Base-Backbone interact. energy: -0.288 local terms energy: -105.856256 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -34.687 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: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -581.539706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.539706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716706 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.001 local terms energy: -161.754378 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -585.147119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.731640 (E_RNA) where: Base-Base interactions energy: -420.150 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.045 local terms energy: -165.537270 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -51.289 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: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -563.631733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.631733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.125408 (E_RNA) where: Base-Base interactions energy: -409.900 where: short stacking energy: -160.970 Base-Backbone interact. energy: -0.822 local terms energy: -153.402824 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -47.187 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: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -561.114467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.114467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.407665 (E_RNA) where: Base-Base interactions energy: -408.858 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.349 local terms energy: -152.200714 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -48.747 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: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -548.783630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.783630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.377192 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -155.579 Base-Backbone interact. energy: -0.001 local terms energy: -152.468062 where: bonds (distance) C4'-P energy: -27.698 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -544.915828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.915828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.161205 (E_RNA) where: Base-Base interactions energy: -391.625 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.182 local terms energy: -153.720763 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -543.550126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.550126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.750133 (E_RNA) where: Base-Base interactions energy: -392.054 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.003 local terms energy: -152.033244 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -528.781917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.781917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.010739 (E_RNA) where: Base-Base interactions energy: -387.552 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.141 local terms energy: -141.317256 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -46.467 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: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -468.043767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.043767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.599861 (E_RNA) where: Base-Base interactions energy: -353.043 where: short stacking energy: -133.146 Base-Backbone interact. energy: 0.485 local terms energy: -116.041683 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -9.976 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -31.056 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: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -433.350746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.350746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.140834 (E_RNA) where: Base-Base interactions energy: -327.537 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.182 local terms energy: -113.421249 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 7.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -592.290203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.290203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.406949 (E_RNA) where: Base-Base interactions energy: -428.243 where: short stacking energy: -172.176 Base-Backbone interact. energy: -0.001 local terms energy: -165.853772 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -577.110304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.110304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132292 (E_RNA) where: Base-Base interactions energy: -412.908 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.006 local terms energy: -164.217951 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -51.333 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: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -568.415043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.719090 (E_RNA) where: Base-Base interactions energy: -413.879 where: short stacking energy: -168.513 Base-Backbone interact. energy: -0.043 local terms energy: -154.796626 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -47.069 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: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -564.832221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.832221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270730 (E_RNA) where: Base-Base interactions energy: -403.708 where: short stacking energy: -164.039 Base-Backbone interact. energy: -0.016 local terms energy: -161.546140 where: bonds (distance) C4'-P energy: -30.871 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -50.341 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -547.388312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.388312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.692590 (E_RNA) where: Base-Base interactions energy: -392.330 where: short stacking energy: -154.715 Base-Backbone interact. energy: -0.223 local terms energy: -155.140270 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -46.725 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: 494 Temperature: 1.150000 Total energy: -535.304929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.304929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.609497 (E_RNA) where: Base-Base interactions energy: -395.192 where: short stacking energy: -152.899 Base-Backbone interact. energy: -1.312 local terms energy: -139.105473 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -43.493 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: 9 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -525.876549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.876549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.030080 (E_RNA) where: Base-Base interactions energy: -389.393 where: short stacking energy: -149.114 Base-Backbone interact. energy: 1.942 local terms energy: -139.539140 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -530.463263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.463263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.989101 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.006 local terms energy: -141.618181 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -42.658 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: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -468.027663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.027663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.762822 (E_RNA) where: Base-Base interactions energy: -323.533 where: short stacking energy: -121.566 Base-Backbone interact. energy: 1.399 local terms energy: -146.628595 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -32.042 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: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -438.607647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.607647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.306089 (E_RNA) where: Base-Base interactions energy: -319.053 where: short stacking energy: -117.810 Base-Backbone interact. energy: 0.965 local terms energy: -123.218813 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 2.698 (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: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -585.428022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.428022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.679073 (E_RNA) where: Base-Base interactions energy: -418.073 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.120 local terms energy: -167.938932 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -578.570769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.570769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.915777 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -167.901 Base-Backbone interact. energy: -0.509 local terms energy: -153.702343 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -26.894 tors. eta vs tors. theta energy: -49.817 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: 3, replica: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -566.704462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.704462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.166159 (E_RNA) where: Base-Base interactions energy: -405.025 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.327 local terms energy: -161.814820 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -48.286 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: 4, replica: 5 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -566.508605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.954444 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.003 local terms energy: -155.788204 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -49.374 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: 495 Temperature: 1.100000 Total energy: -550.786259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.786259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.060460 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.099 local terms energy: -149.949107 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -44.013 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: 6, replica: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -543.074302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.074302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.400702 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.517 local terms energy: -149.212999 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -45.616 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -530.608784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.608784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.791265 (E_RNA) where: Base-Base interactions energy: -383.967 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.622 local terms energy: -146.306088 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -513.565580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.565580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.680724 (E_RNA) where: Base-Base interactions energy: -378.486 where: short stacking energy: -140.774 Base-Backbone interact. energy: -0.038 local terms energy: -135.156782 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -43.710 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: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -467.998086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.998086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.428723 (E_RNA) where: Base-Base interactions energy: -348.096 where: short stacking energy: -129.922 Base-Backbone interact. energy: 1.212 local terms energy: -125.986485 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -483.258678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.258678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.632710 (E_RNA) where: Base-Base interactions energy: -349.633 where: short stacking energy: -131.938 Base-Backbone interact. energy: 2.814 local terms energy: -136.813410 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -39.165 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: 496 Temperature: 0.900000 Total energy: -585.739675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.739675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.049791 (E_RNA) where: Base-Base interactions energy: -419.456 where: short stacking energy: -166.373 Base-Backbone interact. energy: -0.001 local terms energy: -166.592560 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -47.346 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: 2, replica: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -581.658178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.658178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.866779 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.003 local terms energy: -164.569645 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.992 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: 496 Temperature: 1.000000 Total energy: -575.648508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800141 (E_RNA) where: Base-Base interactions energy: -413.108 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.001 local terms energy: -162.690858 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.317 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: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -551.322320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.322320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.600035 (E_RNA) where: Base-Base interactions energy: -392.214 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.007 local terms energy: -159.379608 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -35.491 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -46.966 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: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -560.639916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.639916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.887758 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.002 local terms energy: -155.382493 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -47.807 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: 2 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -535.902624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.902624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.182731 (E_RNA) where: Base-Base interactions energy: -381.411 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.003 local terms energy: -156.941946 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -524.796136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.796136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.395840 (E_RNA) where: Base-Base interactions energy: -378.918 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.082 local terms energy: -146.395898 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -44.422 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: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -522.904877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.904877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.097741 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.006 local terms energy: -138.484350 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -475.379955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.379955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.615821 (E_RNA) where: Base-Base interactions energy: -344.922 where: short stacking energy: -133.470 Base-Backbone interact. energy: 0.739 local terms energy: -132.433569 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -9.897 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 1.236 (S_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: 496 Temperature: 1.350000 Total energy: -463.177757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.177757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.856353 (E_RNA) where: Base-Base interactions energy: -341.310 where: short stacking energy: -131.683 Base-Backbone interact. energy: 5.182 local terms energy: -129.797067 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -583.143925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.143925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.243777 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.042 local terms energy: -161.711735 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -47.791 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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -573.733992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.733992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.880476 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.024 local terms energy: -164.969235 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -559.198235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.198235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.526192 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.001 local terms energy: -154.622749 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -45.606 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: 4, replica: 9 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -562.700184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.700184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.883934 (E_RNA) where: Base-Base interactions energy: -407.494 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.634 local terms energy: -154.756600 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.652 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: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -550.436314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.436314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.719829 (E_RNA) where: Base-Base interactions energy: -388.884 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.000 local terms energy: -161.834955 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -44.938 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: 6, replica: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -542.785753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.785753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.983020 (E_RNA) where: Base-Base interactions energy: -403.324 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.003 local terms energy: -139.655536 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -46.987 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: 2 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -559.704498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.704498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.080493 (E_RNA) where: Base-Base interactions energy: -400.831 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.160 local terms energy: -159.715785 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -531.448389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.448389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.592800 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.002 local terms energy: -139.328766 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -43.339 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: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -468.834848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.834848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.493461 (E_RNA) where: Base-Base interactions energy: -339.025 where: short stacking energy: -130.571 Base-Backbone interact. energy: 2.142 local terms energy: -135.610729 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -35.452 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -460.746312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.746312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.621511 (E_RNA) where: Base-Base interactions energy: -345.686 where: short stacking energy: -126.376 Base-Backbone interact. energy: 1.307 local terms energy: -117.242486 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -574.725983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.725983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.877967 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.296 local terms energy: -160.389062 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -571.720212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.720212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.316004 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.001 local terms energy: -159.059378 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -49.278 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: 3, replica: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -556.533926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.533926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.910931 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.291 local terms energy: -157.007580 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -560.994793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.994793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.383247 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -159.000 Base-Backbone interact. energy: -0.002 local terms energy: -163.429318 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -50.400 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: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -533.607013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.798423 (E_RNA) where: Base-Base interactions energy: -391.475 where: short stacking energy: -153.175 Base-Backbone interact. energy: 0.362 local terms energy: -142.685137 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -45.191 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: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -545.235971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.235971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.670514 (E_RNA) where: Base-Base interactions energy: -389.047 where: short stacking energy: -154.838 Base-Backbone interact. energy: -0.001 local terms energy: -156.622879 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -49.128 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: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -529.364345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.364345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.705673 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -150.457 Base-Backbone interact. energy: -0.312 local terms energy: -146.470095 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -43.377 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: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -520.794462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.794462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.524061 (E_RNA) where: Base-Base interactions energy: -378.123 where: short stacking energy: -145.655 Base-Backbone interact. energy: -0.470 local terms energy: -143.839136 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -482.079580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.079580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.093529 (E_RNA) where: Base-Base interactions energy: -347.034 where: short stacking energy: -126.252 Base-Backbone interact. energy: 1.725 local terms energy: -137.784696 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -480.475621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.475621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.722406 (E_RNA) where: Base-Base interactions energy: -355.126 where: short stacking energy: -134.338 Base-Backbone interact. energy: 0.532 local terms energy: -127.128159 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 1.247 (S_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: 499 Temperature: 0.900000 Total energy: -576.472322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.472322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.566428 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -162.456 Base-Backbone interact. energy: -0.123 local terms energy: -162.675892 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -46.824 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: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -576.482690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.482690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.681580 (E_RNA) where: Base-Base interactions energy: -413.337 where: short stacking energy: -163.347 Base-Backbone interact. energy: -0.002 local terms energy: -164.670858 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -550.691380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.691380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.774065 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.038 local terms energy: -140.900065 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -43.485 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -545.584967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.584967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.217886 (E_RNA) where: Base-Base interactions energy: -399.857 where: short stacking energy: -157.544 Base-Backbone interact. energy: -0.240 local terms energy: -146.120298 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -45.800 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: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -544.948671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.948671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.134350 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.024 local terms energy: -145.974641 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -47.035 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: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -539.753416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.753416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.095021 (E_RNA) where: Base-Base interactions energy: -393.073 where: short stacking energy: -155.258 Base-Backbone interact. energy: -0.585 local terms energy: -146.437028 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -43.842 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: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -531.243831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.243831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.666348 (E_RNA) where: Base-Base interactions energy: -387.188 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.058 local terms energy: -144.419990 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -47.808 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: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -468.177538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.177538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.392504 (E_RNA) where: Base-Base interactions energy: -346.430 where: short stacking energy: -127.510 Base-Backbone interact. energy: 1.659 local terms energy: -124.081880 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -533.519943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.519943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.910135 (E_RNA) where: Base-Base interactions energy: -389.070 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.228 local terms energy: -146.886451 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.274 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -457.312263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.312263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.704005 (E_RNA) where: Base-Base interactions energy: -346.078 where: short stacking energy: -128.111 Base-Backbone interact. energy: 0.602 local terms energy: -112.228112 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -25.957 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -30.367 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: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -585.339195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.339195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655920 (E_RNA) where: Base-Base interactions energy: -418.176 where: short stacking energy: -166.292 Base-Backbone interact. energy: -0.596 local terms energy: -166.883742 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -51.324 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: 5 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -565.646303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.646303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.389027 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.490 local terms energy: -147.507013 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -563.916403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.916403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.353735 (E_RNA) where: Base-Base interactions energy: -411.867 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.001 local terms energy: -153.834904 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -46.827 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -551.954423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.954423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.376980 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.542 local terms energy: -156.968559 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -47.345 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: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -557.847439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.956863 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.103 local terms energy: -154.709393 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -46.298 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: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -539.826022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.001330 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.314 local terms energy: -153.038266 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -49.977 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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -533.510005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.510005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.761896 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.053 local terms energy: -150.071260 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -45.279 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: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -476.337491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.337491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.738935 (E_RNA) where: Base-Base interactions energy: -347.329 where: short stacking energy: -128.638 Base-Backbone interact. energy: -0.483 local terms energy: -130.047722 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -31.938 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.121 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -526.709080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.709080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.950385 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -150.124 Base-Backbone interact. energy: 0.765 local terms energy: -135.988931 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.241 (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: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -457.647110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.647110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.783194 (E_RNA) where: Base-Base interactions energy: -343.062 where: short stacking energy: -122.444 Base-Backbone interact. energy: 1.081 local terms energy: -115.801409 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -32.176 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: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -574.276904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.276904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.714098 (E_RNA) where: Base-Base interactions energy: -417.402 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.031 local terms energy: -157.280599 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.889 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: 2, replica: 5 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -566.064985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.064985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.303732 (E_RNA) where: Base-Base interactions energy: -401.051 where: short stacking energy: -161.016 Base-Backbone interact. energy: -1.149 local terms energy: -164.103811 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.406 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: 4 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -558.479962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.479962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.608760 (E_RNA) where: Base-Base interactions energy: -407.677 where: short stacking energy: -160.288 Base-Backbone interact. energy: -0.283 local terms energy: -150.648588 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -47.271 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: 4, replica: 3 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -549.503991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.503991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.114471 (E_RNA) where: Base-Base interactions energy: -394.732 where: short stacking energy: -158.993 Base-Backbone interact. energy: 1.771 local terms energy: -157.413603 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -562.901891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.901891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.293568 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.004 local terms energy: -159.791785 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -48.274 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: 6, replica: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -542.119478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.119478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.648286 (E_RNA) where: Base-Base interactions energy: -396.207 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.097 local terms energy: -146.343911 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -44.255 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: 7, replica: 10 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -534.867263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.867263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.116160 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -151.820 Base-Backbone interact. energy: 1.750 local terms energy: -137.500789 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -42.629 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: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -528.501207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.501207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.575942 (E_RNA) where: Base-Base interactions energy: -384.828 where: short stacking energy: -147.311 Base-Backbone interact. energy: -0.580 local terms energy: -143.168164 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -46.329 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: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -460.180334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.180334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.162583 (E_RNA) where: Base-Base interactions energy: -336.815 where: short stacking energy: -128.618 Base-Backbone interact. energy: 1.282 local terms energy: -128.629502 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -468.285761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.285761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.182211 (E_RNA) where: Base-Base interactions energy: -346.342 where: short stacking energy: -133.111 Base-Backbone interact. energy: 3.048 local terms energy: -125.888152 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 16385157 moves confirmed later: 17349746 all moves confirmed: 33734903 percent of confirmed moves: 4.216863 current total energy: -529.776664 recalc. total energy: -529.776664 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16708796 moves confirmed later: 17790155 all moves confirmed: 34498951 percent of confirmed moves: 4.312369 current total energy: -498.755640 recalc. total energy: -498.755640 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16635873 moves confirmed later: 17739318 all moves confirmed: 34375191 percent of confirmed moves: 4.296899 current total energy: -511.853338 recalc. total energy: -511.853338 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 18826330 moves confirmed later: 20226637 all moves confirmed: 39052967 percent of confirmed moves: 4.881621 current total energy: -528.576836 recalc. total energy: -528.576836 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 16557772 moves confirmed later: 17659658 all moves confirmed: 34217430 percent of confirmed moves: 4.277179 current total energy: -539.724456 recalc. total energy: -539.724456 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 17864629 moves confirmed later: 19242205 all moves confirmed: 37106834 percent of confirmed moves: 4.638354 current total energy: -446.071913 recalc. total energy: -446.071913 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 16620737 moves confirmed later: 17720278 all moves confirmed: 34341015 percent of confirmed moves: 4.292627 current total energy: -476.003390 recalc. total energy: -476.003390 replica 10 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 17573222 moves confirmed later: 18846399 all moves confirmed: 36419621 percent of confirmed moves: 4.552453 current total energy: -472.688588 recalc. total energy: -472.688588 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 19777766 moves confirmed later: 21293698 all moves confirmed: 41071464 percent of confirmed moves: 5.133933 current total energy: -424.746280 recalc. total energy: -424.746280 replica 8 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 20042209 moves confirmed later: 21613350 all moves confirmed: 41655559 percent of confirmed moves: 5.206945 current total energy: -379.184974 recalc. total energy: -379.184974 out arg RESULTS//1/CDH1-6b0ebc6d_01 Time of doing 8000000 iterations: 5428.462 seconds